1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea

C14H9Cl2F4N3O — CID 3692964

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1F)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C14H9Cl2F4N3O/c15-11-4-9(5-12(16)23-11)22-13(24)21-6-7-1-2-8(3-10(7)17)14(18,19)20/h1-5H,6H2,(H2,21,22,23,24)
InChIKeyVKMXCELUMUTXAV-UHFFFAOYSA-N
MW382.14 g/mol
LogP4.87
Rot. Bonds3

About 1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea

1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 3692964) has the molecular formula C14H9Cl2F4N3O and a molecular weight of 382.14 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID3692964
Molecular FormulaC14H9Cl2F4N3O
Molecular Weight382.14 g/mol
Exact Mass381.01
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1F)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C14H9Cl2F4N3O/c15-11-4-9(5-12(16)23-11)22-13(24)21-6-7-1-2-8(3-10(7)17)14(18,19)20/h1-5H,6H2,(H2,21,22,23,24)
InChIKeyVKMXCELUMUTXAV-UHFFFAOYSA-N
XLogP4.87
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.14
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687858
1-(3,5-dimethoxyphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3704800
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea
CID 3790964
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
ethyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3733924
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(2-phenoxyphenyl)urea
CID 3763327
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3793083
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-fluorophenyl)methyl]oxamide
CID 108984915
1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
CID 122226336
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 143615163
methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3591060

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea (CID 3692964) is 1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1F)Nc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is VKMXCELUMUTXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F4N3O/c15-11-4-9(5-12(16)23-11)22-13(24)21-6-7-1-2-8(3-10(7)17)14(18,19)20/h1-5H,6H2,(H2,21,22,23,24).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 382.14 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 3692964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).