[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate

C29H23BrF4N2O3 — CID 146368566

IUPAC[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(F)cc(C(F)(F)F)c1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C29H23BrF4N2O3/c1-3-4-10-24(37)39-23-15-19(31)14-21(29(32,33)34)27(23)36-28(38)25-16(2)26(17-8-6-5-7-9-17)35-22-12-11-18(30)13-20(22)25/h5-9,11-15H,3-4,10H2,1-2H3,(H,36,38)
InChIKeyJBDMXCXILJGADU-UHFFFAOYSA-N
MW603.41 g/mol
LogP8.48
Rot. Bonds7

About [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate

[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate (PubChem CID 146368566) has the molecular formula C29H23BrF4N2O3 and a molecular weight of 603.41 g/mol. Its IUPAC name is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate.

Molecular Properties

Compound Name[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate
PubChem CID146368566
Molecular FormulaC29H23BrF4N2O3
Molecular Weight603.41 g/mol
Exact Mass602.08
IUPAC Name[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(F)cc(C(F)(F)F)c1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C29H23BrF4N2O3/c1-3-4-10-24(37)39-23-15-19(31)14-21(29(32,33)34)27(23)36-28(38)25-16(2)26(17-8-6-5-7-9-17)35-22-12-11-18(30)13-20(22)25/h5-9,11-15H,3-4,10H2,1-2H3,(H,36,38)
InChIKeyJBDMXCXILJGADU-UHFFFAOYSA-N
XLogP8.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.41
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate?
The IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate (CID 146368566) is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate.
What is the SMILES notation for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate?
The canonical SMILES for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate is CCCCC(=O)Oc1cc(F)cc(C(F)(F)F)c1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12.
What is the InChIKey of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate?
The InChIKey is JBDMXCXILJGADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrF4N2O3/c1-3-4-10-24(37)39-23-15-19(31)14-21(29(32,33)34)27(23)36-28(38)25-16(2)26(17-8-6-5-7-9-17)35-22-12-11-18(30)13-20(22)25/h5-9,11-15H,3-4,10H2,1-2H3,(H,36,38).
What are the key properties of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate?
[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate has a molecular weight of 603.41 g/mol, XLogP of 8.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-fluoro-3-(trifluoromethyl)phenyl] pentanoate is sourced from PubChem (CID 146368566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).