(3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide

C91H67Cl3F21N5O5 — CID 123822346

About (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide

(3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (PubChem CID 123822346) has the molecular formula C91H67Cl3F21N5O5 and a molecular weight of 1815.88 g/mol. Its IUPAC name is (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.

Molecular Properties

• Compound Name: (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
• PubChem CID: 123822346
• Molecular Formula: C91H67Cl3F21N5O5
• Molecular Weight: 1815.88 g/mol
• Exact Mass: 1813.39
• IUPAC Name: (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
• SMILES: CC(F)(F)c1cc(C(=O)C[C@@](Cc2ccccc2)(c2ccc(Cl)cn2)c2cccc(C(F)(F)F)c2F)ccc1F.COc1ccc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(C)(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.Cc1ccc(C(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(OCC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F
• InChI: InChI=1S/C31H23ClF8N2O2.C30H21ClF7NO.C30H23ClF6N2O2/c1-18-7-8-20(11-25(18)31(38,39)40)27(43)42-29(15-19-5-3-2-4-6-19,26-10-9-22(32)16-41-26)21-12-23(33)14-24(13-21)44-17-30(36,37)28(34)35;1-28(34,35)23-14-19(10-12-24(23)32)25(40)16-29(15-18-6-3-2-4-7-18,26-13-11-20(31)17-39-26)21-8-5-9-22(27(21)33)30(36,37)38;1-28(33,34)22-14-19(8-11-24(22)32)27(40)39-29(16-18-6-4-3-5-7-18,26-13-10-21(31)17-38-26)20-9-12-25(41-2)23(15-20)30(35,36)37/h2-14,16,28H,15,17H2,1H3,(H,42,43);2-14,17H,15-16H2,1H3;3-15,17H,16H2,1-2H3,(H,39,40)/t3*29-/m111/s1
• InChIKey: JJJWLEPZSDRNJW-GNSBKHSVSA-N
• XLogP: 25.27
• TPSA: 132.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1815.88
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?

The IUPAC name of (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (CID 123822346) is (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.

What is the SMILES notation for (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?

The canonical SMILES for (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide is CC(F)(F)c1cc(C(=O)C[C@@](Cc2ccccc2)(c2ccc(Cl)cn2)c2cccc(C(F)(F)F)c2F)ccc1F.COc1ccc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(C)(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.Cc1ccc(C(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(OCC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.

What is the InChIKey of (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?

The InChIKey is JJJWLEPZSDRNJW-GNSBKHSVSA-N. The full InChI is InChI=1S/C31H23ClF8N2O2.C30H21ClF7NO.C30H23ClF6N2O2/c1-18-7-8-20(11-25(18)31(38,39)40)27(43)42-29(15-19-5-3-2-4-6-19,26-10-9-22(32)16-41-26)21-12-23(33)14-24(13-21)44-17-30(36,37)28(34)35;1-28(34,35)23-14-19(10-12-24(23)32)25(40)16-29(15-18-6-3-2-4-7-18,26-13-11-20(31)17-39-26)21-8-5-9-22(27(21)33)30(36,37)38;1-28(33,34)22-14-19(8-11-24(22)32)27(40)39-29(16-18-6-4-3-5-7-18,26-13-10-21(31)17-38-26)20-9-12-25(41-2)23(15-20)30(35,36)37/h2-14,16,28H,15,17H2,1H3,(H,42,43);2-14,17H,15-16H2,1H3;3-15,17H,16H2,1-2H3,(H,39,40)/t3*29-/m111/s1.

What are the key properties of (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?

(3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide has a molecular weight of 1815.88 g/mol, XLogP of 25.27, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide is sourced from PubChem (CID 123822346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).