N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide

C29H21ClF4N2O2 — CID 143740940

About N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide

N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide (PubChem CID 143740940) has the molecular formula C29H21ClF4N2O2 and a molecular weight of 540.94 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide
• PubChem CID: 143740940
• Molecular Formula: C29H21ClF4N2O2
• Molecular Weight: 540.94 g/mol
• Exact Mass: 540.12
• IUPAC Name: N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide
• SMILES: N#Cc1ccc(NC(=O)C(O)(CC#Cc2ccccc2)CC2(c3cc(C(F)(F)F)ccc3F)CC2)cc1Cl
• InChI: InChI=1S/C29H21ClF4N2O2/c30-24-16-22(10-8-20(24)17-35)36-26(37)28(38,12-4-7-19-5-2-1-3-6-19)18-27(13-14-27)23-15-21(29(32,33)34)9-11-25(23)31/h1-3,5-6,8-11,15-16,38H,12-14,18H2,(H,36,37)
• InChIKey: TXHOQBWUFOEJNN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.94
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide?

The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide (CID 143740940) is N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide.

What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide?

The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide is N#Cc1ccc(NC(=O)C(O)(CC#Cc2ccccc2)CC2(c3cc(C(F)(F)F)ccc3F)CC2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide?

The InChIKey is TXHOQBWUFOEJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF4N2O2/c30-24-16-22(10-8-20(24)17-35)36-26(37)28(38,12-4-7-19-5-2-1-3-6-19)18-27(13-14-27)23-15-21(29(32,33)34)9-11-25(23)31/h1-3,5-6,8-11,15-16,38H,12-14,18H2,(H,36,37).

What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide?

N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide has a molecular weight of 540.94 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide is sourced from PubChem (CID 143740940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).