1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid

C27H28F3N3O5 — CID 21062948

About 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid

1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid (PubChem CID 21062948) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid
• PubChem CID: 21062948
• Molecular Formula: C27H28F3N3O5
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.20
• IUPAC Name: 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid
• SMILES: O=C(Cn1nc(C(=O)O)cc1OCc1cccc(C(F)(F)F)c1)NC1CCCCC1OCc1ccccc1
• InChI: InChI=1S/C27H28F3N3O5/c28-27(29,30)20-10-6-9-19(13-20)17-38-25-14-22(26(35)36)32-33(25)15-24(34)31-21-11-4-5-12-23(21)37-16-18-7-2-1-3-8-18/h1-3,6-10,13-14,21,23H,4-5,11-12,15-17H2,(H,31,34)(H,35,36)
• InChIKey: XYUORXZAQXXJNU-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid (CID 21062948) is 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid is O=C(Cn1nc(C(=O)O)cc1OCc1cccc(C(F)(F)F)c1)NC1CCCCC1OCc1ccccc1.

What is the InChIKey of 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid?

The InChIKey is XYUORXZAQXXJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c28-27(29,30)20-10-6-9-19(13-20)17-38-25-14-22(26(35)36)32-33(25)15-24(34)31-21-11-4-5-12-23(21)37-16-18-7-2-1-3-8-18/h1-3,6-10,13-14,21,23H,4-5,11-12,15-17H2,(H,31,34)(H,35,36).

What are the key properties of 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid?

1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid has a molecular weight of 531.53 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid is sourced from PubChem (CID 21062948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).