N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide

C23H17ClF6N2O2 — CID 18387224

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide (PubChem CID 18387224) has the molecular formula C23H17ClF6N2O2 and a molecular weight of 502.84 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide
• PubChem CID: 18387224
• Molecular Formula: C23H17ClF6N2O2
• Molecular Weight: 502.84 g/mol
• Exact Mass: 502.09
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide
• SMILES: O=C(c1c(-c2ccccc2)ccnc1Cl)N(CCO)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H17ClF6N2O2/c24-20-19(18(6-7-31-20)15-4-2-1-3-5-15)21(34)32(8-9-33)13-14-10-16(22(25,26)27)12-17(11-14)23(28,29)30/h1-7,10-12,33H,8-9,13H2
• InChIKey: QAPGCKSLMOYEGM-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.84
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide (CID 18387224) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide is O=C(c1c(-c2ccccc2)ccnc1Cl)N(CCO)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide?

The InChIKey is QAPGCKSLMOYEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF6N2O2/c24-20-19(18(6-7-31-20)15-4-2-1-3-5-15)21(34)32(8-9-33)13-14-10-16(22(25,26)27)12-17(11-14)23(28,29)30/h1-7,10-12,33H,8-9,13H2.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide has a molecular weight of 502.84 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide is sourced from PubChem (CID 18387224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).