1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea

C16H15ClF3N5O — CID 71790110

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
SMILESO=C(Nc1cnc(N2CCCC2)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N5O/c17-13-4-3-10(7-12(13)16(18,19)20)23-15(26)24-11-8-21-14(22-9-11)25-5-1-2-6-25/h3-4,7-9H,1-2,5-6H2,(H2,23,24,26)
InChIKeyBUNXNOSHWSCOSW-UHFFFAOYSA-N
MW385.78 g/mol
LogP4.39
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea (PubChem CID 71790110) has the molecular formula C16H15ClF3N5O and a molecular weight of 385.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
PubChem CID71790110
Molecular FormulaC16H15ClF3N5O
Molecular Weight385.78 g/mol
Exact Mass385.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
SMILESO=C(Nc1cnc(N2CCCC2)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N5O/c17-13-4-3-10(7-12(13)16(18,19)20)23-15(26)24-11-8-21-14(22-9-11)25-5-1-2-6-25/h3-4,7-9H,1-2,5-6H2,(H2,23,24,26)
InChIKeyBUNXNOSHWSCOSW-UHFFFAOYSA-N
XLogP4.39
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 23579420
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253974
1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298482
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226611
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 109166248
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919783
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966682
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298783
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-piperidin-1-ylpyridazine-3-carboxamide
CID 109112603

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea (CID 71790110) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea is O=C(Nc1cnc(N2CCCC2)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The InChIKey is BUNXNOSHWSCOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O/c17-13-4-3-10(7-12(13)16(18,19)20)23-15(26)24-11-8-21-14(22-9-11)25-5-1-2-6-25/h3-4,7-9H,1-2,5-6H2,(H2,23,24,26).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea has a molecular weight of 385.78 g/mol, XLogP of 4.39, 3 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-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea is sourced from PubChem (CID 71790110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).