4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C33H41Cl2F3N4O4 — CID 118383342

About 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118383342) has the molecular formula C33H41Cl2F3N4O4 and a molecular weight of 685.62 g/mol. Its IUPAC name is 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118383342
• Molecular Formula: C33H41Cl2F3N4O4
• Molecular Weight: 685.62 g/mol
• Exact Mass: 684.25
• IUPAC Name: 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)CCC(CCN(CC(=O)c1c(Cl)cncc1Cl)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F)C12CCCC1C2
• InChI: InChI=1S/C33H41Cl2F3N4O4/c1-19(2)5-8-21(32-12-3-4-22(32)14-32)11-13-41(18-27(43)28-25(34)16-39-17-26(28)35)30(44)24-15-40-42(29(24)33(36,37)38)23-9-6-20(7-10-23)31(45)46/h15-17,19-23H,3-14,18H2,1-2H3,(H,45,46)
• InChIKey: NHLBCBFMHRUYQK-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.62
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118383342) is 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is CC(C)CCC(CCN(CC(=O)c1c(Cl)cncc1Cl)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F)C12CCCC1C2.

What is the InChIKey of 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is NHLBCBFMHRUYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2F3N4O4/c1-19(2)5-8-21(32-12-3-4-22(32)14-32)11-13-41(18-27(43)28-25(34)16-39-17-26(28)35)30(44)24-15-40-42(29(24)33(36,37)38)23-9-6-20(7-10-23)31(45)46/h15-17,19-23H,3-14,18H2,1-2H3,(H,45,46).

What are the key properties of 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 685.62 g/mol, XLogP of 8.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(1-bicyclo[3.1.0]hexanyl)-6-methylheptyl]-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).