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

C23H18ClF3N6O3 — CID 58917294

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3ccn(CCO)n3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF3N6O3/c24-18-5-4-15(11-17(18)23(25,26)27)31-22(35)30-14-2-1-3-16(10-14)36-21-12-20(28-13-29-21)19-6-7-33(32-19)8-9-34/h1-7,10-13,34H,8-9H2,(H2,30,31,35)
InChIKeyMNHUCHMDXYUNSO-UHFFFAOYSA-N
MW518.88 g/mol
LogP5.44
Rot. Bonds7

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917294) has the molecular formula C23H18ClF3N6O3 and a molecular weight of 518.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917294
Molecular FormulaC23H18ClF3N6O3
Molecular Weight518.88 g/mol
Exact Mass518.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3ccn(CCO)n3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF3N6O3/c24-18-5-4-15(11-17(18)23(25,26)27)31-22(35)30-14-2-1-3-16(10-14)36-21-12-20(28-13-29-21)19-6-7-33(32-19)8-9-34/h1-7,10-13,34H,8-9H2,(H2,30,31,35)
InChIKeyMNHUCHMDXYUNSO-UHFFFAOYSA-N
XLogP5.44
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.88
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea (CID 58917294) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1cccc(Oc2cc(-c3ccn(CCO)n3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is MNHUCHMDXYUNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O3/c24-18-5-4-15(11-17(18)23(25,26)27)31-22(35)30-14-2-1-3-16(10-14)36-21-12-20(28-13-29-21)19-6-7-33(32-19)8-9-34/h1-7,10-13,34H,8-9H2,(H2,30,31,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 518.88 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).