N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C29H16ClF11N2O2 — CID 58919917

About N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58919917) has the molecular formula C29H16ClF11N2O2 and a molecular weight of 668.89 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 58919917
• Molecular Formula: C29H16ClF11N2O2
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.07
• IUPAC Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: O=C(N[C@](Cc1ccc(F)c(F)c1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H16ClF11N2O2/c30-17-3-6-24(42-13-17)27(12-14-1-4-22(33)23(34)7-14,16-9-18(31)11-19(10-16)45-29(40,41)26(35)36)43-25(44)15-2-5-21(32)20(8-15)28(37,38)39/h1-11,13,26H,12H2,(H,43,44)/t27-/m1/s1
• InChIKey: NPNHANAANVLMGY-HHHXNRCGSA-N
• XLogP: 8.46
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.89
LogP ≤ 5	8.46
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-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58919917) is N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(N[C@](Cc1ccc(F)c(F)c1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is NPNHANAANVLMGY-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H16ClF11N2O2/c30-17-3-6-24(42-13-17)27(12-14-1-4-22(33)23(34)7-14,16-9-18(31)11-19(10-16)45-29(40,41)26(35)36)43-25(44)15-2-5-21(32)20(8-15)28(37,38)39/h1-11,13,26H,12H2,(H,43,44)/t27-/m1/s1.

What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 668.89 g/mol, XLogP of 8.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58919917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).