4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C28H31Cl2F4N3O4 — CID 140689071

About 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 140689071) has the molecular formula C28H31Cl2F4N3O4 and a molecular weight of 620.47 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 140689071
• Molecular Formula: C28H31Cl2F4N3O4
• Molecular Weight: 620.47 g/mol
• Exact Mass: 619.16
• IUPAC Name: 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(n2ncc(C(=O)NC(CC(=O)c3c(Cl)cc(F)cc3Cl)C3(C)CCCC3)c2C(F)(F)F)CC1
• InChI: InChI=1S/C28H31Cl2F4N3O4/c1-26(7-3-4-8-26)21(13-20(38)22-18(29)11-15(31)12-19(22)30)36-24(39)17-14-35-37(23(17)28(32,33)34)16-5-9-27(2,10-6-16)25(40)41/h11-12,14,16,21H,3-10,13H2,1-2H3,(H,36,39)(H,40,41)
• InChIKey: VYEZJLUXQJQOFV-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.47
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 140689071) is 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(n2ncc(C(=O)NC(CC(=O)c3c(Cl)cc(F)cc3Cl)C3(C)CCCC3)c2C(F)(F)F)CC1.

What is the InChIKey of 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is VYEZJLUXQJQOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F4N3O4/c1-26(7-3-4-8-26)21(13-20(38)22-18(29)11-15(31)12-19(22)30)36-24(39)17-14-35-37(23(17)28(32,33)34)16-5-9-27(2,10-6-16)25(40)41/h11-12,14,16,21H,3-10,13H2,1-2H3,(H,36,39)(H,40,41).

What are the key properties of 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 620.47 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 140689071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).