4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C25H32ClF3N4O4 — CID 118392548

About 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118392548) has the molecular formula C25H32ClF3N4O4 and a molecular weight of 545.00 g/mol. Its IUPAC name is 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118392548
• Molecular Formula: C25H32ClF3N4O4
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.21
• IUPAC Name: 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)CN(C[C@@H](O)c1ncccc1Cl)C(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1C(F)(F)F
• InChI: InChI=1S/C25H32ClF3N4O4/c1-23(2,3)14-32(13-18(34)19-17(26)6-5-11-30-19)21(35)16-12-31-33(20(16)25(27,28)29)15-7-9-24(4,10-8-15)22(36)37/h5-6,11-12,15,18,34H,7-10,13-14H2,1-4H3,(H,36,37)/t15?,18-,24?/m1/s1
• InChIKey: MUBCDPLOEPOLGQ-FOJWHLSFSA-N
• XLogP: 5.38
• TPSA: 108.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118392548) is 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC(C)(C)CN(C[C@@H](O)c1ncccc1Cl)C(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1C(F)(F)F.

What is the InChIKey of 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is MUBCDPLOEPOLGQ-FOJWHLSFSA-N. The full InChI is InChI=1S/C25H32ClF3N4O4/c1-23(2,3)14-32(13-18(34)19-17(26)6-5-11-30-19)21(35)16-12-31-33(20(16)25(27,28)29)15-7-9-24(4,10-8-15)22(36)37/h5-6,11-12,15,18,34H,7-10,13-14H2,1-4H3,(H,36,37)/t15?,18-,24?/m1/s1.

What are the key properties of 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 545.00 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118392548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).