(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid

C29H28F5N3O5 — CID 160670244

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid (PubChem CID 160670244) has the molecular formula C29H28F5N3O5 and a molecular weight of 593.55 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
• PubChem CID: 160670244
• Molecular Formula: C29H28F5N3O5
• Molecular Weight: 593.55 g/mol
• Exact Mass: 593.19
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
• SMILES: Cc1cn(C)c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)cc2)c1C
• InChI: InChI=1S/C29H28F5N3O5/c1-15-13-36(3)27(39)24(16(15)2)18-6-4-17(5-7-18)10-22(28(40)41)35-26(38)25-20(30)11-19(12-21(25)31)37-8-9-42-14-23(37)29(32,33)34/h4-7,11-13,22-23H,8-10,14H2,1-3H3,(H,35,38)(H,40,41)/t22-,23+/m0/s1
• InChIKey: VTORYESJMLDKES-XZOQPEGZSA-N
• XLogP: 4.14
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	4.14
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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid (CID 160670244) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid is Cc1cn(C)c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)cc2)c1C.

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

The InChIKey is VTORYESJMLDKES-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H28F5N3O5/c1-15-13-36(3)27(39)24(16(15)2)18-6-4-17(5-7-18)10-22(28(40)41)35-26(38)25-20(30)11-19(12-21(25)31)37-8-9-42-14-23(37)29(32,33)34/h4-7,11-13,22-23H,8-10,14H2,1-3H3,(H,35,38)(H,40,41)/t22-,23+/m0/s1.

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid has a molecular weight of 593.55 g/mol, XLogP of 4.14, 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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 160670244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).