2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate

C155H200Cl10F12N20O26Si2 — CID 160706239

IUPAC2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
SMILESCC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(O)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(O[Si](CC)(CC)CC)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)O)c2C)CC1.CC[Si](CC)(CC)OC(CNCC12CCC(CC1)O2)c1c(Cl)cncc1Cl
InChIInChI=1S/C35H49Cl2F3N4O5Si.C29H35Cl2F3N4O5.C29H33Cl2F3N4O5.C27H29Cl2F3N4O5.C20H32Cl2N2O2Si.C15H22N2O4/c1-6-47-32(46)33(5)14-10-23(11-15-33)44-30(35(38,39)40)25(18-42-44)31(45)43(22-34-16-12-24(48-34)13-17-34)21-28(49-50(7-2,8-3)9-4)29-26(36)19-41-20-27(29)37;2*1-3-42-26(41)27(2)8-4-17(5-9-27)38-24(29(32,33)34)19(12-36-38)25(40)37(16-28-10-6-18(43-28)7-11-28)15-22(39)23-20(30)13-35-14-21(23)31;1-25(24(39)40)6-2-15(3-7-25)36-22(27(30,31)32)17(10-34-36)23(38)35(14-26-8-4-16(41-26)5-9-26)13-20(37)21-18(28)11-33-12-19(21)29;1-4-27(5-2,6-3)26-18(19-16(21)11-23-12-17(19)22)13-24-14-20-9-7-15(25-20)8-10-20;1-4-21-14(20)15(3)7-5-11(6-8-15)17-10(2)12(9-16-17)13(18)19/h18-20,23-24,28H,6-17,21-22H2,1-5H3;12-14,17-18,22,39H,3-11,15-16H2,1-2H3;12-14,17-18H,3-11,15-16H2,1-2H3;10-12,15-16H,2-9,13-14H2,1H3,(H,39,40);11-12,15,18,24H,4-10,13-14H2,1-3H3;9,11H,4-8H2,1-3H3,(H,18,19)
InChIKeyRRGOHVIRHMSUMN-UHFFFAOYSA-N
MW3398.10 g/mol
LogP35.88
Rot. Bonds54

About 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate

2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate (PubChem CID 160706239) has the molecular formula C155H200Cl10F12N20O26Si2 and a molecular weight of 3398.10 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
PubChem CID160706239
Molecular FormulaC155H200Cl10F12N20O26Si2
Molecular Weight3398.10 g/mol
Exact Mass3391.12
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
SMILESCC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(O)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(O[Si](CC)(CC)CC)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)O)c2C)CC1.CC[Si](CC)(CC)OC(CNCC12CCC(CC1)O2)c1c(Cl)cncc1Cl
InChIInChI=1S/C35H49Cl2F3N4O5Si.C29H35Cl2F3N4O5.C29H33Cl2F3N4O5.C27H29Cl2F3N4O5.C20H32Cl2N2O2Si.C15H22N2O4/c1-6-47-32(46)33(5)14-10-23(11-15-33)44-30(35(38,39)40)25(18-42-44)31(45)43(22-34-16-12-24(48-34)13-17-34)21-28(49-50(7-2,8-3)9-4)29-26(36)19-41-20-27(29)37;2*1-3-42-26(41)27(2)8-4-17(5-9-27)38-24(29(32,33)34)19(12-36-38)25(40)37(16-28-10-6-18(43-28)7-11-28)15-22(39)23-20(30)13-35-14-21(23)31;1-25(24(39)40)6-2-15(3-7-25)36-22(27(30,31)32)17(10-34-36)23(38)35(14-26-8-4-16(41-26)5-9-26)13-20(37)21-18(28)11-33-12-19(21)29;1-4-27(5-2,6-3)26-18(19-16(21)11-23-12-17(19)22)13-24-14-20-9-7-15(25-20)8-10-20;1-4-21-14(20)15(3)7-5-11(6-8-15)17-10(2)12(9-16-17)13(18)19/h18-20,23-24,28H,6-17,21-22H2,1-5H3;12-14,17-18,22,39H,3-11,15-16H2,1-2H3;12-14,17-18H,3-11,15-16H2,1-2H3;10-12,15-16H,2-9,13-14H2,1H3,(H,39,40);11-12,15,18,24H,4-10,13-14H2,1-3H3;9,11H,4-8H2,1-3H3,(H,18,19)
InChIKeyRRGOHVIRHMSUMN-UHFFFAOYSA-N
XLogP35.88
TPSA545.60 Ų
H-Bond Donors4
H-Bond Acceptors40
Rotatable Bonds54
Heavy Atoms225
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003398.10
LogP ≤ 535.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate (CID 160706239) is 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate is CC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(O)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(O[Si](CC)(CC)CC)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(n2ncc(C(=O)O)c2C)CC1.CC[Si](CC)(CC)OC(CNCC12CCC(CC1)O2)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?
The InChIKey is RRGOHVIRHMSUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49Cl2F3N4O5Si.C29H35Cl2F3N4O5.C29H33Cl2F3N4O5.C27H29Cl2F3N4O5.C20H32Cl2N2O2Si.C15H22N2O4/c1-6-47-32(46)33(5)14-10-23(11-15-33)44-30(35(38,39)40)25(18-42-44)31(45)43(22-34-16-12-24(48-34)13-17-34)21-28(49-50(7-2,8-3)9-4)29-26(36)19-41-20-27(29)37;2*1-3-42-26(41)27(2)8-4-17(5-9-27)38-24(29(32,33)34)19(12-36-38)25(40)37(16-28-10-6-18(43-28)7-11-28)15-22(39)23-20(30)13-35-14-21(23)31;1-25(24(39)40)6-2-15(3-7-25)36-22(27(30,31)32)17(10-34-36)23(38)35(14-26-8-4-16(41-26)5-9-26)13-20(37)21-18(28)11-33-12-19(21)29;1-4-27(5-2,6-3)26-18(19-16(21)11-23-12-17(19)22)13-24-14-20-9-7-15(25-20)8-10-20;1-4-21-14(20)15(3)7-5-11(6-8-15)17-10(2)12(9-16-17)13(18)19/h18-20,23-24,28H,6-17,21-22H2,1-5H3;12-14,17-18,22,39H,3-11,15-16H2,1-2H3;12-14,17-18H,3-11,15-16H2,1-2H3;10-12,15-16H,2-9,13-14H2,1H3,(H,39,40);11-12,15,18,24H,4-10,13-14H2,1-3H3;9,11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?
2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 3398.10 g/mol, XLogP of 35.88, 54 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 160706239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).