4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C29H32Cl2F3N3O4 — CID 118383575

About 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118383575) has the molecular formula C29H32Cl2F3N3O4 and a molecular weight of 614.49 g/mol. Its IUPAC name is 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118383575
• Molecular Formula: C29H32Cl2F3N3O4
• Molecular Weight: 614.49 g/mol
• Exact Mass: 613.17
• IUPAC Name: 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Cl)c(C(=O)CN(C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)[C@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1
• InChI: InChI=1S/C29H32Cl2F3N3O4/c1-15-9-20(30)24(21(31)10-15)23(38)14-36(22-12-16-3-4-17(22)11-16)26(39)19-13-35-37(25(19)29(32,33)34)18-5-7-28(2,8-6-18)27(40)41/h9-10,13,16-18,22H,3-8,11-12,14H2,1-2H3,(H,40,41)/t16-,17-,18?,22-,28?/m0/s1
• InChIKey: KMCXEWBAFQRORT-SAYZMZGSSA-N
• XLogP: 7.24
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.49
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118383575) is 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is Cc1cc(Cl)c(C(=O)CN(C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)[C@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1.

What is the InChIKey of 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is KMCXEWBAFQRORT-SAYZMZGSSA-N. The full InChI is InChI=1S/C29H32Cl2F3N3O4/c1-15-9-20(30)24(21(31)10-15)23(38)14-36(22-12-16-3-4-17(22)11-16)26(39)19-13-35-37(25(19)29(32,33)34)18-5-7-28(2,8-6-18)27(40)41/h9-10,13,16-18,22H,3-8,11-12,14H2,1-2H3,(H,40,41)/t16-,17-,18?,22-,28?/m0/s1.

What are the key properties of 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 614.49 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).