5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid

C27H27F4N3O5 — CID 21062926

About 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid

5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 21062926) has the molecular formula C27H27F4N3O5 and a molecular weight of 549.52 g/mol. Its IUPAC name is 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid
• PubChem CID: 21062926
• Molecular Formula: C27H27F4N3O5
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.19
• IUPAC Name: 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid
• SMILES: O=C(Cn1nc(C(=O)O)cc1OCc1ccc(C(F)(F)F)cc1F)NC1CCCCC1OCc1ccccc1
• InChI: InChI=1S/C27H27F4N3O5/c28-20-12-19(27(29,30)31)11-10-18(20)16-39-25-13-22(26(36)37)33-34(25)14-24(35)32-21-8-4-5-9-23(21)38-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,21,23H,4-5,8-9,14-16H2,(H,32,35)(H,36,37)
• InChIKey: YVYSSUXFELAVTB-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?

The IUPAC name of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid (CID 21062926) is 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid is O=C(Cn1nc(C(=O)O)cc1OCc1ccc(C(F)(F)F)cc1F)NC1CCCCC1OCc1ccccc1.

What is the InChIKey of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?

The InChIKey is YVYSSUXFELAVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O5/c28-20-12-19(27(29,30)31)11-10-18(20)16-39-25-13-22(26(36)37)33-34(25)14-24(35)32-21-8-4-5-9-23(21)38-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,21,23H,4-5,8-9,14-16H2,(H,32,35)(H,36,37).

What are the key properties of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?

5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 549.52 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 21062926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).