(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid

C27H18F6N2O4 — CID 146565534

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid (PubChem CID 146565534) has the molecular formula C27H18F6N2O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
• PubChem CID: 146565534
• Molecular Formula: C27H18F6N2O4
• Molecular Weight: 548.44 g/mol
• Exact Mass: 548.12
• IUPAC Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
• SMILES: COc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12
• InChI: InChI=1S/C27H18F6N2O4/c1-39-21-12-14(28)11-17(27(31,32)33)22(21)16-8-7-13(15-4-3-9-34-24(15)16)10-20(26(37)38)35-25(36)23-18(29)5-2-6-19(23)30/h2-9,11-12,20H,10H2,1H3,(H,35,36)(H,37,38)/t20-/m0/s1
• InChIKey: QZZWGSKYQOTYDL-FQEVSTJZSA-N
• XLogP: 5.77
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid (CID 146565534) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid is COc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.

What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?

The InChIKey is QZZWGSKYQOTYDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H18F6N2O4/c1-39-21-12-14(28)11-17(27(31,32)33)22(21)16-8-7-13(15-4-3-9-34-24(15)16)10-20(26(37)38)35-25(36)23-18(29)5-2-6-19(23)30/h2-9,11-12,20H,10H2,1H3,(H,35,36)(H,37,38)/t20-/m0/s1.

What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid has a molecular weight of 548.44 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146565534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).