2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide

C30H20ClF9N2O2 — CID 59459004

About 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide

2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide (PubChem CID 59459004) has the molecular formula C30H20ClF9N2O2 and a molecular weight of 646.94 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide
• PubChem CID: 59459004
• Molecular Formula: C30H20ClF9N2O2
• Molecular Weight: 646.94 g/mol
• Exact Mass: 646.11
• IUPAC Name: 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(F)c(C(F)(F)F)c2)cc(Cl)n1
• InChI: InChI=1S/C30H20ClF9N2O2/c1-16-9-18(10-25(31)41-16)26(43)42-28(15-17-5-3-2-4-6-17,19-7-8-24(33)23(13-19)29(36,37)38)20-11-21(32)14-22(12-20)44-30(39,40)27(34)35/h2-14,27H,15H2,1H3,(H,42,43)/t28-/m1/s1
• InChIKey: GUNWDLOXGKPRMJ-MUUNZHRXSA-N
• XLogP: 8.49
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.94
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide (CID 59459004) is 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide is Cc1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(F)c(C(F)(F)F)c2)cc(Cl)n1.

What is the InChIKey of 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide?

The InChIKey is GUNWDLOXGKPRMJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H20ClF9N2O2/c1-16-9-18(10-25(31)41-16)26(43)42-28(15-17-5-3-2-4-6-17,19-7-8-24(33)23(13-19)29(36,37)38)20-11-21(32)14-22(12-20)44-30(39,40)27(34)35/h2-14,27H,15H2,1H3,(H,42,43)/t28-/m1/s1.

What are the key properties of 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide?

2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide has a molecular weight of 646.94 g/mol, XLogP of 8.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 59459004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).