(3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate

C70H76F18N6O8 — CID 175781243

About (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate

(3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate (PubChem CID 175781243) has the molecular formula C70H76F18N6O8 and a molecular weight of 1471.38 g/mol. Its IUPAC name is (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
• PubChem CID: 175781243
• Molecular Formula: C70H76F18N6O8
• Molecular Weight: 1471.38 g/mol
• Exact Mass: 1470.54
• IUPAC Name: (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)ccc(F)c2C)cc(C(F)(F)F)c1F.Cc1ccc(F)c(C)c1-c1cc(C(F)(F)F)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C36H40F9N3O4.C34H36F9N3O4/c1-8-52-29(50)16-26(31-32(38)22(14-24(33(31)39)36(43,44)45)30-19(4)9-10-25(37)20(30)5)46-34(51)27(13-18(2)3)48-17-21(11-12-47(6)7)23(15-28(48)49)35(40,41)42;1-16(2)11-25(46-15-19(9-10-45(5)6)21(13-26(46)47)33(38,39)40)32(50)44-24(14-27(48)49)29-30(36)20(12-22(31(29)37)34(41,42)43)28-17(3)7-8-23(35)18(28)4/h9-10,14-15,17-18,26-27H,8,11-13,16H2,1-7H3,(H,46,51);7-8,12-13,15-16,24-25H,9-11,14H2,1-6H3,(H,44,50)(H,48,49)/t26-,27?;24-,25?/m00/s1
• InChIKey: PNAJUJDWLOQWPX-VKLIRMQQSA-N
• XLogP: 15.70
• TPSA: 172.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.38
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

The IUPAC name of (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate (CID 175781243) is (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate.

What is the SMILES notation for (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

The canonical SMILES for (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)ccc(F)c2C)cc(C(F)(F)F)c1F.Cc1ccc(F)c(C)c1-c1cc(C(F)(F)F)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

The InChIKey is PNAJUJDWLOQWPX-VKLIRMQQSA-N. The full InChI is InChI=1S/C36H40F9N3O4.C34H36F9N3O4/c1-8-52-29(50)16-26(31-32(38)22(14-24(33(31)39)36(43,44)45)30-19(4)9-10-25(37)20(30)5)46-34(51)27(13-18(2)3)48-17-21(11-12-47(6)7)23(15-28(48)49)35(40,41)42;1-16(2)11-25(46-15-19(9-10-45(5)6)21(13-26(46)47)33(38,39)40)32(50)44-24(14-27(48)49)29-30(36)20(12-22(31(29)37)34(41,42)43)28-17(3)7-8-23(35)18(28)4/h9-10,14-15,17-18,26-27H,8,11-13,16H2,1-7H3,(H,46,51);7-8,12-13,15-16,24-25H,9-11,14H2,1-6H3,(H,44,50)(H,48,49)/t26-,27?;24-,25?/m00/s1.

What are the key properties of (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

(3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 1471.38 g/mol, XLogP of 15.70, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 175781243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).