1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea

C13H7Cl3F3N3O2 — CID 175721929

IUPAC1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea
SMILESO=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H7Cl3F3N3O2/c14-6-1-7(3-9(2-6)24-13(17,18)19)20-12(23)21-8-4-10(15)22-11(16)5-8/h1-5H,(H2,20,21,22,23)
InChIKeyXQXFAXDIZKTMLK-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.58
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea

1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea (PubChem CID 175721929) has the molecular formula C13H7Cl3F3N3O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea
PubChem CID175721929
Molecular FormulaC13H7Cl3F3N3O2
Molecular Weight400.57 g/mol
Exact Mass398.96
IUPAC Name1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea
SMILESO=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H7Cl3F3N3O2/c14-6-1-7(3-9(2-6)24-13(17,18)19)20-12(23)21-8-4-10(15)22-11(16)5-8/h1-5H,(H2,20,21,22,23)
InChIKeyXQXFAXDIZKTMLK-UHFFFAOYSA-N
XLogP5.58
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[3-chloro-5-(trifluoromethoxy)phenyl]carbamate
CID 164584375
1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea
CID 166747576
2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 26289080
1-(3-chloro-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175721828
1-(3,5-dichlorophenyl)-3-[2-(hydrazinecarbonyl)-5-(trifluoromethoxy)phenyl]urea
CID 166747484
1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea
CID 46672807
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
1-(3-chloro-5-fluorophenyl)-3-(3-fluoro-5-methoxyphenyl)urea
CID 172732018
1-(2,6-dichloro-4-pyridinyl)-3-(2,2-dimethylpropyl)urea
CID 3334916
N-(2-chloro-6-methyl-4-pyridinyl)-2,2,2-trifluoroacetamide
CID 170314603
2-chloro-6-methyl-4-(trifluoromethoxy)pyridine
CID 130089695
2-amino-N-(3,5-dichlorophenyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 22575032

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea?
The IUPAC name of 1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea (CID 175721929) is 1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea is O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea?
The InChIKey is XQXFAXDIZKTMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3F3N3O2/c14-6-1-7(3-9(2-6)24-13(17,18)19)20-12(23)21-8-4-10(15)22-11(16)5-8/h1-5H,(H2,20,21,22,23).
What are the key properties of 1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea?
1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea has a molecular weight of 400.57 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea is sourced from PubChem (CID 175721929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).