5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide

C30H26F4N4O3 — CID 154055056

About 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide

5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide (PubChem CID 154055056) has the molecular formula C30H26F4N4O3 and a molecular weight of 566.56 g/mol. Its IUPAC name is 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide
• PubChem CID: 154055056
• Molecular Formula: C30H26F4N4O3
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.19
• IUPAC Name: 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide
• SMILES: O=C(Nc1ccc(O)c(-c2cc(C3CCCC3)n(C(=O)NCc3ccccc3F)n2)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H26F4N4O3/c31-24-11-4-3-8-20(24)17-35-29(41)38-26(18-6-1-2-7-18)16-25(37-38)23-15-22(12-13-27(23)39)36-28(40)19-9-5-10-21(14-19)30(32,33)34/h3-5,8-16,18,39H,1-2,6-7,17H2,(H,35,41)(H,36,40)
• InChIKey: VVVYNQVFTFOETC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide (CID 154055056) is 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide is O=C(Nc1ccc(O)c(-c2cc(C3CCCC3)n(C(=O)NCc3ccccc3F)n2)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide?

The InChIKey is VVVYNQVFTFOETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O3/c31-24-11-4-3-8-20(24)17-35-29(41)38-26(18-6-1-2-7-18)16-25(37-38)23-15-22(12-13-27(23)39)36-28(40)19-9-5-10-21(14-19)30(32,33)34/h3-5,8-16,18,39H,1-2,6-7,17H2,(H,35,41)(H,36,40).

What are the key properties of 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide?

5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide has a molecular weight of 566.56 g/mol, XLogP of 7.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopentyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).