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

C29H18ClF9N2O3 — CID 58919918

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

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58919918) has the molecular formula C29H18ClF9N2O3 and a molecular weight of 648.91 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 58919918
• Molecular Formula: C29H18ClF9N2O3
• Molecular Weight: 648.91 g/mol
• Exact Mass: 648.09
• IUPAC Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: O=C(N[C@@](Cc1ccc(O)cc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H18ClF9N2O3/c30-18-4-8-24(40-14-18)27(13-15-1-5-20(42)6-2-15,17-10-19(31)12-21(11-17)44-29(38,39)26(33)34)41-25(43)16-3-7-23(32)22(9-16)28(35,36)37/h1-12,14,26,42H,13H2,(H,41,43)/t27-/m0/s1
• InChIKey: GABWWYUVTMITTG-MHZLTWQESA-N
• XLogP: 7.89
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.91
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58919918) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(N[C@@](Cc1ccc(O)cc1)(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-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is GABWWYUVTMITTG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H18ClF9N2O3/c30-18-4-8-24(40-14-18)27(13-15-1-5-20(42)6-2-15,17-10-19(31)12-21(11-17)44-29(38,39)26(33)34)41-25(43)16-3-7-23(32)22(9-16)28(35,36)37/h1-12,14,26,42H,13H2,(H,41,43)/t27-/m0/s1.

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

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 648.91 g/mol, XLogP of 7.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58919918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).