1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea

C18H19ClF3N5O — CID 91966682

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESO=C(NCc1nccc(N2CCCCC2)n1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H19ClF3N5O/c19-14-5-4-12(10-13(14)18(20,21)22)25-17(28)24-11-15-23-7-6-16(26-15)27-8-2-1-3-9-27/h4-7,10H,1-3,8-9,11H2,(H2,24,25,28)
InChIKeyIVRULSXRVBDGDQ-UHFFFAOYSA-N
MW413.83 g/mol
LogP4.46
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea (PubChem CID 91966682) has the molecular formula C18H19ClF3N5O and a molecular weight of 413.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
PubChem CID91966682
Molecular FormulaC18H19ClF3N5O
Molecular Weight413.83 g/mol
Exact Mass413.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESO=C(NCc1nccc(N2CCCCC2)n1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H19ClF3N5O/c19-14-5-4-12(10-13(14)18(20,21)22)25-17(28)24-11-15-23-7-6-16(26-15)27-8-2-1-3-9-27/h4-7,10H,1-3,8-9,11H2,(H2,24,25,28)
InChIKeyIVRULSXRVBDGDQ-UHFFFAOYSA-N
XLogP4.46
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318446
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966542
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 109166248
1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317628
1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966664
1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966659
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966662
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074995
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-piperidin-1-ylpyridazine-3-carboxamide
CID 109112603
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
1-(2,4-dimethylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966673

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea (CID 91966682) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea is O=C(NCc1nccc(N2CCCCC2)n1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The InChIKey is IVRULSXRVBDGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O/c19-14-5-4-12(10-13(14)18(20,21)22)25-17(28)24-11-15-23-7-6-16(26-15)27-8-2-1-3-9-27/h4-7,10H,1-3,8-9,11H2,(H2,24,25,28).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 413.83 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 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-piperidin-1-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 91966682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).