1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea

C14H11Cl2F3N4O — CID 3796453

IUPAC1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea
SMILESCN(NC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11Cl2F3N4O/c1-23(12-11(16)6-8(7-20-12)14(17,18)19)22-13(24)21-10-4-2-9(15)3-5-10/h2-7H,1H3,(H2,21,22,24)
InChIKeyWLHXSEQUXQCYKL-UHFFFAOYSA-N
MW379.17 g/mol
LogP4.58
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea

1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea (PubChem CID 3796453) has the molecular formula C14H11Cl2F3N4O and a molecular weight of 379.17 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea
PubChem CID3796453
Molecular FormulaC14H11Cl2F3N4O
Molecular Weight379.17 g/mol
Exact Mass378.03
IUPAC Name1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea
SMILESCN(NC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11Cl2F3N4O/c1-23(12-11(16)6-8(7-20-12)14(17,18)19)22-13(24)21-10-4-2-9(15)3-5-10/h2-7H,1H3,(H2,21,22,24)
InChIKeyWLHXSEQUXQCYKL-UHFFFAOYSA-N
XLogP4.58
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 54.58
H-Bond Donors ≤ 52
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-(3-Chlorophenyl)-3-(3-methylpyridin-2-yl)urea
CID 836690
1-(4-Chloro-phenyl)-3-(4-methyl-pyridin-2-YL)-urea
CID 790715
1-(3,4-Dichloro-phenyl)-3-(5-methyl-pyridin-2-yl)-urea
CID 836671
1-(5-Chloropyridin-2-yl)-3-(4-fluorophenyl)urea
CID 661457
N-(5-chloro-2-pyridinyl)-N'-(4-methylphenyl)urea
CID 6470764
1-(4-Chlorophenyl)-3-(3-methylpyridin-2-yl)urea
CID 750184
1-(5-Chloropyridin-2-yl)-3-(3-fluorophenyl)urea
CID 878391
2-(6-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide
CID 901027
2-(2-{1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylidene}acetyl)-N-phenyl-1-hydrazinecarboxamide
CID 1478869
N''-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N''-methylcarbonic dihydrazide
CID 1481929
N-(4-chlorophenyl)-2-(2-{1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylidene}acetyl)-1-hydrazinecarboxamide
CID 1483756
1-(2-Chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]thiourea
CID 2370102

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea (CID 3796453) is 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea is CN(NC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea?
The InChIKey is WLHXSEQUXQCYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N4O/c1-23(12-11(16)6-8(7-20-12)14(17,18)19)22-13(24)21-10-4-2-9(15)3-5-10/h2-7H,1H3,(H2,21,22,24).
What are the key properties of 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea?
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea has a molecular weight of 379.17 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea is sourced from PubChem (CID 3796453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).