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

C29H24BrF3N2O3 — CID 146368545

IUPAC[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(C(F)(F)F)ccc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C29H24BrF3N2O3/c1-3-4-10-25(36)38-24-15-19(29(31,32)33)11-13-23(24)35-28(37)26-17(2)27(18-8-6-5-7-9-18)34-22-14-12-20(30)16-21(22)26/h5-9,11-16H,3-4,10H2,1-2H3,(H,35,37)
InChIKeyFPEQAHBLQQYMQY-UHFFFAOYSA-N
MW585.42 g/mol
LogP8.34
Rot. Bonds7

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

[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate (PubChem CID 146368545) has the molecular formula C29H24BrF3N2O3 and a molecular weight of 585.42 g/mol. Its IUPAC name is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate.

Molecular Properties

Compound Name[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate
PubChem CID146368545
Molecular FormulaC29H24BrF3N2O3
Molecular Weight585.42 g/mol
Exact Mass584.09
IUPAC Name[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(C(F)(F)F)ccc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C29H24BrF3N2O3/c1-3-4-10-25(36)38-24-15-19(29(31,32)33)11-13-23(24)35-28(37)26-17(2)27(18-8-6-5-7-9-18)34-22-14-12-20(30)16-21(22)26/h5-9,11-16H,3-4,10H2,1-2H3,(H,35,37)
InChIKeyFPEQAHBLQQYMQY-UHFFFAOYSA-N
XLogP8.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.42
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate?
The IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate (CID 146368545) is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate.
What is the SMILES notation for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate?
The canonical SMILES for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate is CCCCC(=O)Oc1cc(C(F)(F)F)ccc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12.
What is the InChIKey of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate?
The InChIKey is FPEQAHBLQQYMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrF3N2O3/c1-3-4-10-25(36)38-24-15-19(29(31,32)33)11-13-23(24)35-28(37)26-17(2)27(18-8-6-5-7-9-18)34-22-14-12-20(30)16-21(22)26/h5-9,11-16H,3-4,10H2,1-2H3,(H,35,37).
What are the key properties of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate?
[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(trifluoromethyl)phenyl] pentanoate has a molecular weight of 585.42 g/mol, XLogP of 8.34, 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-(trifluoromethyl)phenyl] pentanoate is sourced from PubChem (CID 146368545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).