1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea

C18H16F3N5O — CID 139535271

IUPAC1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESN#Cc1nccc(C2(NC(=O)Nc3ccc(C(F)(F)F)cc3)CCCC2)n1
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)12-3-5-13(6-4-12)24-16(27)26-17(8-1-2-9-17)14-7-10-23-15(11-22)25-14/h3-7,10H,1-2,8-9H2,(H2,24,26,27)
InChIKeyJIBANFZJWSXQBA-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.96
Rot. Bonds3

About 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 139535271) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID139535271
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESN#Cc1nccc(C2(NC(=O)Nc3ccc(C(F)(F)F)cc3)CCCC2)n1
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)12-3-5-13(6-4-12)24-16(27)26-17(8-1-2-9-17)14-7-10-23-15(11-22)25-14/h3-7,10H,1-2,8-9H2,(H2,24,26,27)
InChIKeyJIBANFZJWSXQBA-UHFFFAOYSA-N
XLogP3.96
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(4-methylphenyl)urea
CID 139535355
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-phenylurea
CID 139535233
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(4-phenoxyphenyl)urea
CID 150515744
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-quinoxalin-6-ylurea
CID 139535363
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(3,4-dimethylphenyl)urea
CID 139535351
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
CID 151422028
[4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate
CID 153348338
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea
CID 151045981
1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea
CID 150847256
2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine
CID 174224932
(4-fluorophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate
CID 153348294
4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 158049376

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 139535271) is 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea is N#Cc1nccc(C2(NC(=O)Nc3ccc(C(F)(F)F)cc3)CCCC2)n1.
What is the InChIKey of 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is JIBANFZJWSXQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c19-18(20,21)12-3-5-13(6-4-12)24-16(27)26-17(8-1-2-9-17)14-7-10-23-15(11-22)25-14/h3-7,10H,1-2,8-9H2,(H2,24,26,27).
What are the key properties of 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 375.35 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139535271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).