(2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

C33H28F8N4O4 — CID 146567195

About (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146567195) has the molecular formula C33H28F8N4O4 and a molecular weight of 696.60 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
• PubChem CID: 146567195
• Molecular Formula: C33H28F8N4O4
• Molecular Weight: 696.60 g/mol
• Exact Mass: 696.20
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCCC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
• InChI: InChI=1S/C33H28F8N4O4/c1-16-12-21(32(36,37)38)26(30(47)44(16)2)20-9-8-17(19-6-5-10-42-28(19)20)13-24(31(48)49)43-29(46)27-22(34)14-18(15-23(27)35)45-11-4-3-7-25(45)33(39,40)41/h5-6,8-10,12,14-15,24-25H,3-4,7,11,13H2,1-2H3,(H,43,46)(H,48,49)/t24-,25+/m0/s1
• InChIKey: GUDAVMKNPWJWFA-LOSJGSFVSA-N
• XLogP: 6.55
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.60
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146567195) is (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCCC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?

The InChIKey is GUDAVMKNPWJWFA-LOSJGSFVSA-N. The full InChI is InChI=1S/C33H28F8N4O4/c1-16-12-21(32(36,37)38)26(30(47)44(16)2)20-9-8-17(19-6-5-10-42-28(19)20)13-24(31(48)49)43-29(46)27-22(34)14-18(15-23(27)35)45-11-4-3-7-25(45)33(39,40)41/h5-6,8-10,12,14-15,24-25H,3-4,7,11,13H2,1-2H3,(H,43,46)(H,48,49)/t24-,25+/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 696.60 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).