1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

C22H15ClF3N5O2 — CID 58917226

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-c3ccc[nH]3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF3N5O2/c23-17-8-5-14(10-16(17)22(24,25)26)31-21(32)30-13-3-6-15(7-4-13)33-20-11-19(28-12-29-20)18-2-1-9-27-18/h1-12,27H,(H2,30,31,32)
InChIKeyLMRJQKFNOWEPCL-UHFFFAOYSA-N
MW473.84 g/mol
LogP6.58
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917226) has the molecular formula C22H15ClF3N5O2 and a molecular weight of 473.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917226
Molecular FormulaC22H15ClF3N5O2
Molecular Weight473.84 g/mol
Exact Mass473.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-c3ccc[nH]3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF3N5O2/c23-17-8-5-14(10-16(17)22(24,25)26)31-21(32)30-13-3-6-15(7-4-13)33-20-11-19(28-12-29-20)18-2-1-9-27-18/h1-12,27H,(H2,30,31,32)
InChIKeyLMRJQKFNOWEPCL-UHFFFAOYSA-N
XLogP6.58
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.84
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917226) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2cc(-c3ccc[nH]3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is LMRJQKFNOWEPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O2/c23-17-8-5-14(10-16(17)22(24,25)26)31-21(32)30-13-3-6-15(7-4-13)33-20-11-19(28-12-29-20)18-2-1-9-27-18/h1-12,27H,(H2,30,31,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 473.84 g/mol, XLogP of 6.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).