1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea

C14H11ClF3N3O2 — CID 2781465

IUPAC1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(Cl)n2)cc1
InChIInChI=1S/C14H11ClF3N3O2/c1-23-10-4-2-9(3-5-10)19-13(22)21-12-7-8(14(16,17)18)6-11(15)20-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyGQKMWVHCOUOOTR-UHFFFAOYSA-N
MW345.71 g/mol
LogP4.41
Rot. Bonds3

About 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea

1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea (PubChem CID 2781465) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea
PubChem CID2781465
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Name1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(Cl)n2)cc1
InChIInChI=1S/C14H11ClF3N3O2/c1-23-10-4-2-9(3-5-10)19-13(22)21-12-7-8(14(16,17)18)6-11(15)20-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyGQKMWVHCOUOOTR-UHFFFAOYSA-N
XLogP4.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea (CID 2781465) is 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(Cl)n2)cc1.
What is the InChIKey of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea?
The InChIKey is GQKMWVHCOUOOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c1-23-10-4-2-9(3-5-10)19-13(22)21-12-7-8(14(16,17)18)6-11(15)20-12/h2-7H,1H3,(H2,19,20,21,22).
What are the key properties of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea?
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea has a molecular weight of 345.71 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 2781465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).