(2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane

C155H218Cl5F15N16O16S3 — CID 157157017

IUPAC(2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane
SMILESCC(C)[C@H](N[S@@](=O)C(C)(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CCC.CN[C@H](c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C.COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N[S@@](=O)C(C)(C)C)C(C)C)CC1.COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@H](C(C)C)N(C)CCN)CC1.COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@H](C(C)C)N(C)[S@@](=O)C(C)(C)C)CC1.COc1cc(Cl)ccc1C[C@@H](C)C(=O)O
InChIInChI=1S/C31H43ClF3N3O3S.C30H41ClF3N3O3S.C29H40ClF3N4O2.C27H35ClF3N3O2.C24H38F3N3O3S.C11H13ClO3.C3H8/c1-20(2)28(36(7)42(40)30(4,5)6)25-18-23(31(33,34)35)10-12-26(25)37-13-15-38(16-14-37)29(39)21(3)17-22-9-11-24(32)19-27(22)41-8;1-19(2)27(35-41(39)29(4,5)6)24-17-22(30(32,33)34)9-11-25(24)36-12-14-37(15-13-36)28(38)20(3)16-21-8-10-23(31)18-26(21)40-7;1-19(2)27(35(4)11-10-34)24-17-22(29(31,32)33)7-9-25(24)36-12-14-37(15-13-36)28(38)20(3)16-21-6-8-23(30)18-26(21)39-5;1-17(2)25(32-4)22-15-20(27(29,30)31)7-9-23(22)33-10-12-34(13-11-33)26(35)18(3)14-19-6-8-21(28)16-24(19)36-5;1-16(2)20(28-34(32)23(6,7)8)18-15-17(24(25,26)27)9-10-19(18)29-11-13-30(14-12-29)21(31)33-22(3,4)5;1-7(11(13)14)5-8-3-4-9(12)6-10(8)15-2;1-3-2/h9-12,18-21,28H,13-17H2,1-8H3;8-11,17-20,27,35H,12-16H2,1-7H3;6-9,17-20,27H,10-16,34H2,1-5H3;6-9,15-18,25,32H,10-14H2,1-5H3;9-10,15-16,20,28H,11-14H2,1-8H3;3-4,6-7H,5H2,1-2H3,(H,13,14);3H2,1-2H3/t21-,28+,42+;20-,27+,41+;20-,27+;18-,25+;20-,34-;7-;/m111101./s1
InChIKeyALXUXJXBPPSGGR-VCBRVVAYSA-N
MW3119.98 g/mol
LogP34.46
Rot. Bonds45

About (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane

(2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane (PubChem CID 157157017) has the molecular formula C155H218Cl5F15N16O16S3 and a molecular weight of 3119.98 g/mol. Its IUPAC name is (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane.

Molecular Properties

Compound Name(2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane
PubChem CID157157017
Molecular FormulaC155H218Cl5F15N16O16S3
Molecular Weight3119.98 g/mol
Exact Mass3115.41
IUPAC Name(2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane
SMILESCC(C)[C@H](N[S@@](=O)C(C)(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CCC.CN[C@H](c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C.COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N[S@@](=O)C(C)(C)C)C(C)C)CC1.COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@H](C(C)C)N(C)CCN)CC1.COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@H](C(C)C)N(C)[S@@](=O)C(C)(C)C)CC1.COc1cc(Cl)ccc1C[C@@H](C)C(=O)O
InChIInChI=1S/C31H43ClF3N3O3S.C30H41ClF3N3O3S.C29H40ClF3N4O2.C27H35ClF3N3O2.C24H38F3N3O3S.C11H13ClO3.C3H8/c1-20(2)28(36(7)42(40)30(4,5)6)25-18-23(31(33,34)35)10-12-26(25)37-13-15-38(16-14-37)29(39)21(3)17-22-9-11-24(32)19-27(22)41-8;1-19(2)27(35-41(39)29(4,5)6)24-17-22(30(32,33)34)9-11-25(24)36-12-14-37(15-13-36)28(38)20(3)16-21-8-10-23(31)18-26(21)40-7;1-19(2)27(35(4)11-10-34)24-17-22(29(31,32)33)7-9-25(24)36-12-14-37(15-13-36)28(38)20(3)16-21-6-8-23(30)18-26(21)39-5;1-17(2)25(32-4)22-15-20(27(29,30)31)7-9-23(22)33-10-12-34(13-11-33)26(35)18(3)14-19-6-8-21(28)16-24(19)36-5;1-16(2)20(28-34(32)23(6,7)8)18-15-17(24(25,26)27)9-10-19(18)29-11-13-30(14-12-29)21(31)33-22(3,4)5;1-7(11(13)14)5-8-3-4-9(12)6-10(8)15-2;1-3-2/h9-12,18-21,28H,13-17H2,1-8H3;8-11,17-20,27,35H,12-16H2,1-7H3;6-9,17-20,27H,10-16,34H2,1-5H3;6-9,15-18,25,32H,10-14H2,1-5H3;9-10,15-16,20,28H,11-14H2,1-8H3;3-4,6-7H,5H2,1-2H3,(H,13,14);3H2,1-2H3/t21-,28+,42+;20-,27+,41+;20-,27+;18-,25+;20-,34-;7-;/m111101./s1
InChIKeyALXUXJXBPPSGGR-VCBRVVAYSA-N
XLogP34.46
TPSA330.23 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds45
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003119.98
LogP ≤ 534.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane?
The IUPAC name of (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane (CID 157157017) is (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane.
What is the SMILES notation for (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane?
The canonical SMILES for (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane is CC(C)[C@H](N[S@@](=O)C(C)(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CCC.CN[C@H](c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C.COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N[S@@](=O)C(C)(C)C)C(C)C)CC1.COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@H](C(C)C)N(C)CCN)CC1.COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@H](C(C)C)N(C)[S@@](=O)C(C)(C)C)CC1.COc1cc(Cl)ccc1C[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane?
The InChIKey is ALXUXJXBPPSGGR-VCBRVVAYSA-N. The full InChI is InChI=1S/C31H43ClF3N3O3S.C30H41ClF3N3O3S.C29H40ClF3N4O2.C27H35ClF3N3O2.C24H38F3N3O3S.C11H13ClO3.C3H8/c1-20(2)28(36(7)42(40)30(4,5)6)25-18-23(31(33,34)35)10-12-26(25)37-13-15-38(16-14-37)29(39)21(3)17-22-9-11-24(32)19-27(22)41-8;1-19(2)27(35-41(39)29(4,5)6)24-17-22(30(32,33)34)9-11-25(24)36-12-14-37(15-13-36)28(38)20(3)16-21-8-10-23(31)18-26(21)40-7;1-19(2)27(35(4)11-10-34)24-17-22(29(31,32)33)7-9-25(24)36-12-14-37(15-13-36)28(38)20(3)16-21-6-8-23(30)18-26(21)39-5;1-17(2)25(32-4)22-15-20(27(29,30)31)7-9-23(22)33-10-12-34(13-11-33)26(35)18(3)14-19-6-8-21(28)16-24(19)36-5;1-16(2)20(28-34(32)23(6,7)8)18-15-17(24(25,26)27)9-10-19(18)29-11-13-30(14-12-29)21(31)33-22(3,4)5;1-7(11(13)14)5-8-3-4-9(12)6-10(8)15-2;1-3-2/h9-12,18-21,28H,13-17H2,1-8H3;8-11,17-20,27,35H,12-16H2,1-7H3;6-9,17-20,27H,10-16,34H2,1-5H3;6-9,15-18,25,32H,10-14H2,1-5H3;9-10,15-16,20,28H,11-14H2,1-8H3;3-4,6-7H,5H2,1-2H3,(H,13,14);3H2,1-2H3/t21-,28+,42+;20-,27+,41+;20-,27+;18-,25+;20-,34-;7-;/m111101./s1.
What are the key properties of (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane?
(2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane has a molecular weight of 3119.98 g/mol, XLogP of 34.46, 45 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[(1S)-1-[2-aminoethyl(methyl)amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chloro-2-methoxyphenyl)-2-methylpropan-1-one;tert-butyl 4-[2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoic acid;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-N,2-dimethylpropane-2-sulfinamide;(S)-N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide;propane is sourced from PubChem (CID 157157017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).