N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile

C248H326Cl3F12N17O31S2 — CID 159661831

IUPACN-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CCCN2CCCC2)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CCCO)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CO)(c2cccc(F)c2)CC1.CCOC(=O)/C=C/C1(c2cccc(F)c2)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1(c2cccc(F)c2)CCN(Cc2ccccc2)CC1.CCOC(=O)CCC1(c2cccc(F)c2)CCN(C(=O)OC(C)(C)C)CC1.Cc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC(CCCN2CCCC2)(c2cccc(F)c2)CC1)C1CC1.ClCCN(CCCl)Cc1ccccc1.N#CC1(c2cccc(F)c2)CCN(Cc2ccccc2)CC1.N#CCc1cccc(F)c1.OCC1(c2cccc(F)c2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H43ClFN3O4S.C23H35FN2O2.C21H30FNO4.C21H28FNO4.C21H24FNO2.C20H30FNO5S.C19H19FN2.C19H28FNO3.C19H22FNO.C17H24FNO3.C17H22FNO3.C11H15Cl2N.C8H6FN/c1-25-7-4-10-29(33)31(25)42(39,40)37(28-11-12-28)21-22-41-24-30(38)36-19-14-32(15-20-36,26-8-5-9-27(34)23-26)13-6-18-35-16-2-3-17-35;1-22(2,3)28-21(27)26-16-11-23(12-17-26,19-8-6-9-20(24)18-19)10-7-15-25-13-4-5-14-25;2*1-5-26-18(24)9-10-21(16-7-6-8-17(22)15-16)11-13-23(14-12-21)19(25)27-20(2,3)4;1-2-25-20(24)21(18-9-6-10-19(22)15-18)11-13-23(14-12-21)16-17-7-4-3-5-8-17;1-19(2,3)27-18(23)22-12-10-20(11-13-22,9-6-14-26-28(4,24)25)16-7-5-8-17(21)15-16;20-18-8-4-7-17(13-18)19(15-21)9-11-22(12-10-19)14-16-5-2-1-3-6-16;1-18(2,3)24-17(23)21-11-9-19(10-12-21,8-5-13-22)15-6-4-7-16(20)14-15;20-18-8-4-7-17(13-18)19(15-22)9-11-21(12-10-19)14-16-5-2-1-3-6-16;2*1-16(2,3)22-15(21)19-9-7-17(12-20,8-10-19)13-5-4-6-14(18)11-13;12-6-8-14(9-7-13)10-11-4-2-1-3-5-11;9-8-3-1-2-7(6-8)4-5-10/h4-5,7-10,23,28H,2-3,6,11-22,24H2,1H3;6,8-9,18H,4-5,7,10-17H2,1-3H3;6-8,15H,5,9-14H2,1-4H3;6-10,15H,5,11-14H2,1-4H3;3-10,15H,2,11-14,16H2,1H3;5,7-8,15H,6,9-14H2,1-4H3;1-8,13H,9-12,14H2;4,6-7,14,22H,5,8-13H2,1-3H3;1-8,13,22H,9-12,14-15H2;4-6,11,20H,7-10,12H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;1-5H,6-10H2;1-3,6H,4H2/b;;;10-9+;;;;;;;;;
InChIKeyMSXGGLHJCYMNMA-MUFWLUIISA-N
MW4439.89 g/mol
LogP49.13
Rot. Bonds60

About N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile

N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile (PubChem CID 159661831) has the molecular formula C248H326Cl3F12N17O31S2 and a molecular weight of 4439.89 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile
PubChem CID159661831
Molecular FormulaC248H326Cl3F12N17O31S2
Molecular Weight4439.89 g/mol
Exact Mass4435.28
IUPAC NameN-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CCCN2CCCC2)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CCCO)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CO)(c2cccc(F)c2)CC1.CCOC(=O)/C=C/C1(c2cccc(F)c2)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1(c2cccc(F)c2)CCN(Cc2ccccc2)CC1.CCOC(=O)CCC1(c2cccc(F)c2)CCN(C(=O)OC(C)(C)C)CC1.Cc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC(CCCN2CCCC2)(c2cccc(F)c2)CC1)C1CC1.ClCCN(CCCl)Cc1ccccc1.N#CC1(c2cccc(F)c2)CCN(Cc2ccccc2)CC1.N#CCc1cccc(F)c1.OCC1(c2cccc(F)c2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H43ClFN3O4S.C23H35FN2O2.C21H30FNO4.C21H28FNO4.C21H24FNO2.C20H30FNO5S.C19H19FN2.C19H28FNO3.C19H22FNO.C17H24FNO3.C17H22FNO3.C11H15Cl2N.C8H6FN/c1-25-7-4-10-29(33)31(25)42(39,40)37(28-11-12-28)21-22-41-24-30(38)36-19-14-32(15-20-36,26-8-5-9-27(34)23-26)13-6-18-35-16-2-3-17-35;1-22(2,3)28-21(27)26-16-11-23(12-17-26,19-8-6-9-20(24)18-19)10-7-15-25-13-4-5-14-25;2*1-5-26-18(24)9-10-21(16-7-6-8-17(22)15-16)11-13-23(14-12-21)19(25)27-20(2,3)4;1-2-25-20(24)21(18-9-6-10-19(22)15-18)11-13-23(14-12-21)16-17-7-4-3-5-8-17;1-19(2,3)27-18(23)22-12-10-20(11-13-22,9-6-14-26-28(4,24)25)16-7-5-8-17(21)15-16;20-18-8-4-7-17(13-18)19(15-21)9-11-22(12-10-19)14-16-5-2-1-3-6-16;1-18(2,3)24-17(23)21-11-9-19(10-12-21,8-5-13-22)15-6-4-7-16(20)14-15;20-18-8-4-7-17(13-18)19(15-22)9-11-21(12-10-19)14-16-5-2-1-3-6-16;2*1-16(2,3)22-15(21)19-9-7-17(12-20,8-10-19)13-5-4-6-14(18)11-13;12-6-8-14(9-7-13)10-11-4-2-1-3-5-11;9-8-3-1-2-7(6-8)4-5-10/h4-5,7-10,23,28H,2-3,6,11-22,24H2,1H3;6,8-9,18H,4-5,7,10-17H2,1-3H3;6-8,15H,5,9-14H2,1-4H3;6-10,15H,5,11-14H2,1-4H3;3-10,15H,2,11-14,16H2,1H3;5,7-8,15H,6,9-14H2,1-4H3;1-8,13H,9-12,14H2;4,6-7,14,22H,5,8-13H2,1-3H3;1-8,13,22H,9-12,14-15H2;4-6,11,20H,7-10,12H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;1-5H,6-10H2;1-3,6H,4H2/b;;;10-9+;;;;;;;;;
InChIKeyMSXGGLHJCYMNMA-MUFWLUIISA-N
XLogP49.13
TPSA540.75 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds60
Heavy Atoms313
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004439.89
LogP ≤ 549.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

Analyze N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile?
The IUPAC name of N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile (CID 159661831) is N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile.
What is the SMILES notation for N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile?
The canonical SMILES for N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile is CC(C)(C)OC(=O)N1CCC(C=O)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CCCN2CCCC2)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CCCO)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CO)(c2cccc(F)c2)CC1.CCOC(=O)/C=C/C1(c2cccc(F)c2)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1(c2cccc(F)c2)CCN(Cc2ccccc2)CC1.CCOC(=O)CCC1(c2cccc(F)c2)CCN(C(=O)OC(C)(C)C)CC1.Cc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC(CCCN2CCCC2)(c2cccc(F)c2)CC1)C1CC1.ClCCN(CCCl)Cc1ccccc1.N#CC1(c2cccc(F)c2)CCN(Cc2ccccc2)CC1.N#CCc1cccc(F)c1.OCC1(c2cccc(F)c2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile?
The InChIKey is MSXGGLHJCYMNMA-MUFWLUIISA-N. The full InChI is InChI=1S/C32H43ClFN3O4S.C23H35FN2O2.C21H30FNO4.C21H28FNO4.C21H24FNO2.C20H30FNO5S.C19H19FN2.C19H28FNO3.C19H22FNO.C17H24FNO3.C17H22FNO3.C11H15Cl2N.C8H6FN/c1-25-7-4-10-29(33)31(25)42(39,40)37(28-11-12-28)21-22-41-24-30(38)36-19-14-32(15-20-36,26-8-5-9-27(34)23-26)13-6-18-35-16-2-3-17-35;1-22(2,3)28-21(27)26-16-11-23(12-17-26,19-8-6-9-20(24)18-19)10-7-15-25-13-4-5-14-25;2*1-5-26-18(24)9-10-21(16-7-6-8-17(22)15-16)11-13-23(14-12-21)19(25)27-20(2,3)4;1-2-25-20(24)21(18-9-6-10-19(22)15-18)11-13-23(14-12-21)16-17-7-4-3-5-8-17;1-19(2,3)27-18(23)22-12-10-20(11-13-22,9-6-14-26-28(4,24)25)16-7-5-8-17(21)15-16;20-18-8-4-7-17(13-18)19(15-21)9-11-22(12-10-19)14-16-5-2-1-3-6-16;1-18(2,3)24-17(23)21-11-9-19(10-12-21,8-5-13-22)15-6-4-7-16(20)14-15;20-18-8-4-7-17(13-18)19(15-22)9-11-21(12-10-19)14-16-5-2-1-3-6-16;2*1-16(2,3)22-15(21)19-9-7-17(12-20,8-10-19)13-5-4-6-14(18)11-13;12-6-8-14(9-7-13)10-11-4-2-1-3-5-11;9-8-3-1-2-7(6-8)4-5-10/h4-5,7-10,23,28H,2-3,6,11-22,24H2,1H3;6,8-9,18H,4-5,7,10-17H2,1-3H3;6-8,15H,5,9-14H2,1-4H3;6-10,15H,5,11-14H2,1-4H3;3-10,15H,2,11-14,16H2,1H3;5,7-8,15H,6,9-14H2,1-4H3;1-8,13H,9-12,14H2;4,6-7,14,22H,5,8-13H2,1-3H3;1-8,13,22H,9-12,14-15H2;4-6,11,20H,7-10,12H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;1-5H,6-10H2;1-3,6H,4H2/b;;;10-9+;;;;;;;;;.
What are the key properties of N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile?
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile has a molecular weight of 4439.89 g/mol, XLogP of 49.13, 60 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile;[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]methanol;tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-formylpiperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide;ethyl 1-benzyl-4-(3-fluorophenyl)piperidine-4-carboxylate;2-(3-fluorophenyl)acetonitrile is sourced from PubChem (CID 159661831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).