N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide

C29H22F6N2O2 — CID 58897915

About N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide

N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide (PubChem CID 58897915) has the molecular formula C29H22F6N2O2 and a molecular weight of 544.50 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide
• PubChem CID: 58897915
• Molecular Formula: C29H22F6N2O2
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide
• SMILES: Cc1ccc(C(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)nc1
• InChI: InChI=1S/C29H22F6N2O2/c1-18-7-12-25(36-17-18)26(38)37-28(16-19-5-3-2-4-6-19,20-8-10-22(30)11-9-20)21-13-23(31)15-24(14-21)39-29(34,35)27(32)33/h2-15,17,27H,16H2,1H3,(H,37,38)/t28-/m1/s1
• InChIKey: SXQWFKDLKVPJKD-MUUNZHRXSA-N
• XLogP: 6.82
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide?

The IUPAC name of N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide (CID 58897915) is N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide is Cc1ccc(C(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)nc1.

What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide?

The InChIKey is SXQWFKDLKVPJKD-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H22F6N2O2/c1-18-7-12-25(36-17-18)26(38)37-28(16-19-5-3-2-4-6-19,20-8-10-22(30)11-9-20)21-13-23(31)15-24(14-21)39-29(34,35)27(32)33/h2-15,17,27H,16H2,1H3,(H,37,38)/t28-/m1/s1.

What are the key properties of N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide?

N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide has a molecular weight of 544.50 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-5-methylpyridine-2-carboxamide is sourced from PubChem (CID 58897915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).