1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea

C17H12ClF3N4O — CID 2822141

IUPAC1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea
SMILESO=C(NNc1cc(C(F)(F)F)nc2ccccc12)Nc1cccc(Cl)c1
InChIInChI=1S/C17H12ClF3N4O/c18-10-4-3-5-11(8-10)22-16(26)25-24-14-9-15(17(19,20)21)23-13-7-2-1-6-12(13)14/h1-9H,(H,23,24)(H2,22,25,26)
InChIKeyZMIMRYISHNRTCE-UHFFFAOYSA-N
MW380.76 g/mol
LogP5.06
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea

1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea (PubChem CID 2822141) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea
PubChem CID2822141
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea
SMILESO=C(NNc1cc(C(F)(F)F)nc2ccccc12)Nc1cccc(Cl)c1
InChIInChI=1S/C17H12ClF3N4O/c18-10-4-3-5-11(8-10)22-16(26)25-24-14-9-15(17(19,20)21)23-13-7-2-1-6-12(13)14/h1-9H,(H,23,24)(H2,22,25,26)
InChIKeyZMIMRYISHNRTCE-UHFFFAOYSA-N
XLogP5.06
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.76
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(Acridin-9-ylamino)-3-phenylurea
CID 4578622
[(3-chlorophenyl)amino]-N-(2-methyl(4-quinolyl))carboxamide
CID 4536829
N-(3-chloro-4-methylphenyl)-N'-(2-methyl-4-quinolinyl) urea
CID 9949224
1-(3,5-Dichlorophenyl)-3-(2-methylquinolin-4-yl)urea
CID 9950105
1-(2,3-Dichlorophenyl)-3-(2-methylquinolin-4-yl)urea
CID 22745153
[(3,4-dichlorophenyl)amino]-N-(2-methyl(4-quinolyl))carboxamide
CID 4673551
1-(4-Chloro-2-fluorophenyl)-3-(2-methylquinolin-4-yl)urea
CID 44527642
1-[4-[Bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea
CID 46229088
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea
CID 53319754
1-(4-Chlorophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea
CID 155511051
1-(2,6-Dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea
CID 164622072
1-(4-Chlorophenyl)-3-(2-methylquinolin-4-yl)urea
CID 3524522

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea (CID 2822141) is 1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea is O=C(NNc1cc(C(F)(F)F)nc2ccccc12)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea?
The InChIKey is ZMIMRYISHNRTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-10-4-3-5-11(8-10)22-16(26)25-24-14-9-15(17(19,20)21)23-13-7-2-1-6-12(13)14/h1-9H,(H,23,24)(H2,22,25,26).
What are the key properties of 1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea?
1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea has a molecular weight of 380.76 g/mol, XLogP of 5.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]urea is sourced from PubChem (CID 2822141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).