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

C19H13ClF3N3O2 — CID 68528291

IUPAC1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13ClF3N3O2/c20-13-6-8-14(9-7-13)25-18(27)26-16-5-2-10-24-17(16)28-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H2,25,26,27)
InChIKeyRKYOSNJKFKOPQB-UHFFFAOYSA-N
MW407.78 g/mol
LogP6.19
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (PubChem CID 68528291) has the molecular formula C19H13ClF3N3O2 and a molecular weight of 407.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
PubChem CID68528291
Molecular FormulaC19H13ClF3N3O2
Molecular Weight407.78 g/mol
Exact Mass407.06
IUPAC Name1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13ClF3N3O2/c20-13-6-8-14(9-7-13)25-18(27)26-16-5-2-10-24-17(16)28-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H2,25,26,27)
InChIKeyRKYOSNJKFKOPQB-UHFFFAOYSA-N
XLogP6.19
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.78
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (CID 68528291) is 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The InChIKey is RKYOSNJKFKOPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2/c20-13-6-8-14(9-7-13)25-18(27)26-16-5-2-10-24-17(16)28-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H2,25,26,27).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea has a molecular weight of 407.78 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 68528291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).