1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea

C20H15ClF3N3O2 — CID 72544950

IUPAC1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncccc1OCc1ccccc1Cl
InChIInChI=1S/C20H15ClF3N3O2/c21-16-5-2-1-4-13(16)12-29-17-6-3-11-25-18(17)27-19(28)26-15-9-7-14(8-10-15)20(22,23)24/h1-11H,12H2,(H2,25,26,27,28)
InChIKeyFABBQCASOGPKSL-UHFFFAOYSA-N
MW421.81 g/mol
LogP5.98
Rot. Bonds5

About 1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 72544950) has the molecular formula C20H15ClF3N3O2 and a molecular weight of 421.81 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID72544950
Molecular FormulaC20H15ClF3N3O2
Molecular Weight421.81 g/mol
Exact Mass421.08
IUPAC Name1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncccc1OCc1ccccc1Cl
InChIInChI=1S/C20H15ClF3N3O2/c21-16-5-2-1-4-13(16)12-29-17-6-3-11-25-18(17)27-19(28)26-15-9-7-14(8-10-15)20(22,23)24/h1-11H,12H2,(H2,25,26,27,28)
InChIKeyFABBQCASOGPKSL-UHFFFAOYSA-N
XLogP5.98
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.81
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 72544950) is 1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncccc1OCc1ccccc1Cl.
What is the InChIKey of 1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is FABBQCASOGPKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2/c21-16-5-2-1-4-13(16)12-29-17-6-3-11-25-18(17)27-19(28)26-15-9-7-14(8-10-15)20(22,23)24/h1-11H,12H2,(H2,25,26,27,28).
What are the key properties of 1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 421.81 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chlorophenyl)methoxy]-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 72544950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).