4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid

C24H15ClF3N3O3 — CID 66913960

IUPAC4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2c(C(=O)O)cnc3c(C(F)(F)F)cccc23)c1)Nc1ccccc1Cl
InChIInChI=1S/C24H15ClF3N3O3/c25-18-9-1-2-10-19(18)31-23(34)30-14-6-3-5-13(11-14)20-15-7-4-8-17(24(26,27)28)21(15)29-12-16(20)22(32)33/h1-12H,(H,32,33)(H2,30,31,34)
InChIKeyPEIHNPXGNMLDIZ-UHFFFAOYSA-N
MW485.85 g/mol
LogP6.92
Rot. Bonds4

About 4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid

4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 66913960) has the molecular formula C24H15ClF3N3O3 and a molecular weight of 485.85 g/mol. Its IUPAC name is 4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID66913960
Molecular FormulaC24H15ClF3N3O3
Molecular Weight485.85 g/mol
Exact Mass485.08
IUPAC Name4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2c(C(=O)O)cnc3c(C(F)(F)F)cccc23)c1)Nc1ccccc1Cl
InChIInChI=1S/C24H15ClF3N3O3/c25-18-9-1-2-10-19(18)31-23(34)30-14-6-3-5-13(11-14)20-15-7-4-8-17(24(26,27)28)21(15)29-12-16(20)22(32)33/h1-12H,(H,32,33)(H2,30,31,34)
InChIKeyPEIHNPXGNMLDIZ-UHFFFAOYSA-N
XLogP6.92
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea
CID 66914729
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea
CID 66914238
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea
CID 66914514
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-chlorophenyl)sulfonylurea
CID 66914409
N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-(2-fluorophenyl)acetamide
CID 66913489
[4-[3-(ethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914483
1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea
CID 66913529
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea
CID 11353296
1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea
CID 66914239
N-methyl-N,4-diphenyl-8-(trifluoromethyl)quinoline-3-carboxamide
CID 66914315
[4-[3-[(3-ethenylphenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914391
N-[(3-ethylphenyl)methyl]-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide
CID 90749427

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 66913960) is 4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid is O=C(Nc1cccc(-c2c(C(=O)O)cnc3c(C(F)(F)F)cccc23)c1)Nc1ccccc1Cl.
What is the InChIKey of 4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is PEIHNPXGNMLDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O3/c25-18-9-1-2-10-19(18)31-23(34)30-14-6-3-5-13(11-14)20-15-7-4-8-17(24(26,27)28)21(15)29-12-16(20)22(32)33/h1-12H,(H,32,33)(H2,30,31,34).
What are the key properties of 4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid?
4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 485.85 g/mol, XLogP of 6.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 66913960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).