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

C28H32Cl2F3N3O5 — CID 140689153

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

4-[4-[[3-(2,6-dichloro-4-methylphenyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 140689153) has the molecular formula C28H32Cl2F3N3O5 and a molecular weight of 618.48 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichloro-4-methylphenyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(2,6-dichloro-4-methylphenyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 140689153
• Molecular Formula: C28H32Cl2F3N3O5
• Molecular Weight: 618.48 g/mol
• Exact Mass: 617.17
• IUPAC Name: 4-[4-[[3-(2,6-dichloro-4-methylphenyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Cl)c(C(=O)CC(NC(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)[C@H]2OCC[C@@H]2C)c(Cl)c1
• InChI: InChI=1S/C28H32Cl2F3N3O5/c1-14-10-18(29)22(19(30)11-14)21(37)12-20(23-15(2)6-9-41-23)35-25(38)17-13-34-36(24(17)28(31,32)33)16-4-7-27(3,8-5-16)26(39)40/h10-11,13,15-16,20,23H,4-9,12H2,1-3H3,(H,35,38)(H,39,40)/t15-,16?,20?,23-,27?/m0/s1
• InChIKey: JHYHNUHRIBPSHK-IYQMPQQLSA-N
• XLogP: 6.52
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.48
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[3-(2,6-dichloro-4-methylphenyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 140689153) is 4-[4-[[3-(2,6-dichloro-4-methylphenyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-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-methylphenyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

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

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

The InChIKey is JHYHNUHRIBPSHK-IYQMPQQLSA-N. The full InChI is InChI=1S/C28H32Cl2F3N3O5/c1-14-10-18(29)22(19(30)11-14)21(37)12-20(23-15(2)6-9-41-23)35-25(38)17-13-34-36(24(17)28(31,32)33)16-4-7-27(3,8-5-16)26(39)40/h10-11,13,15-16,20,23H,4-9,12H2,1-3H3,(H,35,38)(H,39,40)/t15-,16?,20?,23-,27?/m0/s1.

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

4-[4-[[3-(2,6-dichloro-4-methylphenyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 618.48 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(2,6-dichloro-4-methylphenyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 140689153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).