1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

C22H15ClF3N5O2S — CID 58917126

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1nc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cs1
InChIInChI=1S/C22H15ClF3N5O2S/c1-12-29-19(10-34-12)18-9-20(28-11-27-18)33-15-4-2-3-13(7-15)30-21(32)31-14-5-6-17(23)16(8-14)22(24,25)26/h2-11H,1H3,(H2,30,31,32)
InChIKeyPCDBUOPRJVXBHE-UHFFFAOYSA-N
MW505.91 g/mol
LogP7.02
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917126) has the molecular formula C22H15ClF3N5O2S and a molecular weight of 505.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917126
Molecular FormulaC22H15ClF3N5O2S
Molecular Weight505.91 g/mol
Exact Mass505.06
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1nc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cs1
InChIInChI=1S/C22H15ClF3N5O2S/c1-12-29-19(10-34-12)18-9-20(28-11-27-18)33-15-4-2-3-13(7-15)30-21(32)31-14-5-6-17(23)16(8-14)22(24,25)26/h2-11H,1H3,(H2,30,31,32)
InChIKeyPCDBUOPRJVXBHE-UHFFFAOYSA-N
XLogP7.02
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.91
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917126) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is Cc1nc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cs1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is PCDBUOPRJVXBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O2S/c1-12-29-19(10-34-12)18-9-20(28-11-27-18)33-15-4-2-3-13(7-15)30-21(32)31-14-5-6-17(23)16(8-14)22(24,25)26/h2-11H,1H3,(H2,30,31,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 505.91 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).