2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid

C32H27F8N3O4 — CID 175564565

About 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid

2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid (PubChem CID 175564565) has the molecular formula C32H27F8N3O4 and a molecular weight of 669.57 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 175564565
• Molecular Formula: C32H27F8N3O4
• Molecular Weight: 669.57 g/mol
• Exact Mass: 669.19
• IUPAC Name: 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(F)cc(NC(CCF)C(F)F)cc3F)C(=O)O)c3ccccc23)c(=O)n1C
• InChI: InChI=1S/C32H27F8N3O4/c1-15-11-21(32(38,39)40)26(30(45)43(15)2)20-8-7-16(18-5-3-4-6-19(18)20)12-25(31(46)47)42-29(44)27-22(34)13-17(14-23(27)35)41-24(9-10-33)28(36)37/h3-8,11,13-14,24-25,28,41H,9-10,12H2,1-2H3,(H,42,44)(H,46,47)
• InChIKey: UJCVNKJCNXPMQG-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.57
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid (CID 175564565) is 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(F)cc(NC(CCF)C(F)F)cc3F)C(=O)O)c3ccccc23)c(=O)n1C.

What is the InChIKey of 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid?

The InChIKey is UJCVNKJCNXPMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F8N3O4/c1-15-11-21(32(38,39)40)26(30(45)43(15)2)20-8-7-16(18-5-3-4-6-19(18)20)12-25(31(46)47)42-29(44)27-22(34)13-17(14-23(27)35)41-24(9-10-33)28(36)37/h3-8,11,13-14,24-25,28,41H,9-10,12H2,1-2H3,(H,42,44)(H,46,47).

What are the key properties of 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid?

2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid has a molecular weight of 669.57 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 175564565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).