4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C25H30Cl2F3N3O4 — CID 118349789

About 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118349789) has the molecular formula C25H30Cl2F3N3O4 and a molecular weight of 564.43 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118349789
• Molecular Formula: C25H30Cl2F3N3O4
• Molecular Weight: 564.43 g/mol
• Exact Mass: 563.16
• IUPAC Name: 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)CN(C[C@@H](O)c1c(Cl)cccc1Cl)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F
• InChI: InChI=1S/C25H30Cl2F3N3O4/c1-24(2,3)13-32(12-19(34)20-17(26)5-4-6-18(20)27)22(35)16-11-31-33(21(16)25(28,29)30)15-9-7-14(8-10-15)23(36)37/h4-6,11,14-15,19,34H,7-10,12-13H2,1-3H3,(H,36,37)/t14?,15?,19-/m1/s1
• InChIKey: TVEDDFFGWZNTBG-JFIBYHEFSA-N
• XLogP: 6.25
• TPSA: 95.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.43
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118349789) is 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is CC(C)(C)CN(C[C@@H](O)c1c(Cl)cccc1Cl)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F.

What is the InChIKey of 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is TVEDDFFGWZNTBG-JFIBYHEFSA-N. The full InChI is InChI=1S/C25H30Cl2F3N3O4/c1-24(2,3)13-32(12-19(34)20-17(26)5-4-6-18(20)27)22(35)16-11-31-33(21(16)25(28,29)30)15-9-7-14(8-10-15)23(36)37/h4-6,11,14-15,19,34H,7-10,12-13H2,1-3H3,(H,36,37)/t14?,15?,19-/m1/s1.

What are the key properties of 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 564.43 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118349789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).