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

C27H18F6N2O4 — CID 146565536

IUPAC2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
SMILESCOc1cc(F)cc(C(F)(F)F)c1-c1ccc(CC(NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12
InChIInChI=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)
InChIKeyQZZWGSKYQOTYDL-UHFFFAOYSA-N
MW548.44 g/mol
LogP5.77
Rot. Bonds7

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

2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid (PubChem CID 146565536) has the molecular formula C27H18F6N2O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
PubChem CID146565536
Molecular FormulaC27H18F6N2O4
Molecular Weight548.44 g/mol
Exact Mass548.12
IUPAC Name2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
SMILESCOc1cc(F)cc(C(F)(F)F)c1-c1ccc(CC(NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12
InChIInChI=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)
InChIKeyQZZWGSKYQOTYDL-UHFFFAOYSA-N
XLogP5.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid (CID 146565536) is 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 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for 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(CC(NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.
What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
The InChIKey is QZZWGSKYQOTYDL-UHFFFAOYSA-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).
What are the key properties of 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
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 2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146565536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).