1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea

C24H22ClF3N6O3 — CID 25166718

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCN1CCN(C(=O)c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)CC1
InChIInChI=1S/C24H22ClF3N6O3/c1-33-10-12-34(13-11-33)22(35)21-29-9-8-20(32-21)37-17-5-2-15(3-6-17)30-23(36)31-16-4-7-19(25)18(14-16)24(26,27)28/h2-9,14H,10-13H2,1H3,(H2,30,31,36)
InChIKeyYLJFLWMMPMNDHC-UHFFFAOYSA-N
MW534.93 g/mol
LogP4.97
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 25166718) has the molecular formula C24H22ClF3N6O3 and a molecular weight of 534.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID25166718
Molecular FormulaC24H22ClF3N6O3
Molecular Weight534.93 g/mol
Exact Mass534.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCN1CCN(C(=O)c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)CC1
InChIInChI=1S/C24H22ClF3N6O3/c1-33-10-12-34(13-11-33)22(35)21-29-9-8-20(32-21)37-17-5-2-15(3-6-17)30-23(36)31-16-4-7-19(25)18(14-16)24(26,27)28/h2-9,14H,10-13H2,1H3,(H2,30,31,36)
InChIKeyYLJFLWMMPMNDHC-UHFFFAOYSA-N
XLogP4.97
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.93
LogP ≤ 54.97
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-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea (CID 25166718) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea is CN1CCN(C(=O)c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is YLJFLWMMPMNDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O3/c1-33-10-12-34(13-11-33)22(35)21-29-9-8-20(32-21)37-17-5-2-15(3-6-17)30-23(36)31-16-4-7-19(25)18(14-16)24(26,27)28/h2-9,14H,10-13H2,1H3,(H2,30,31,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 534.93 g/mol, XLogP of 4.97, 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-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 25166718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).