1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea

C18H15F4N5O — CID 151422028

IUPAC1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
SMILESN#Cc1nccc(C2(NC(=O)Nc3cc(F)ccc3C(F)(F)F)CCCC2)n1
InChIInChI=1S/C18H15F4N5O/c19-11-3-4-12(18(20,21)22)13(9-11)25-16(28)27-17(6-1-2-7-17)14-5-8-24-15(10-23)26-14/h3-5,8-9H,1-2,6-7H2,(H2,25,27,28)
InChIKeyPASWFRZNPGKTIA-UHFFFAOYSA-N
MW393.34 g/mol
LogP4.10
Rot. Bonds3

About 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea

1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea (PubChem CID 151422028) has the molecular formula C18H15F4N5O and a molecular weight of 393.34 g/mol. Its IUPAC name is 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
PubChem CID151422028
Molecular FormulaC18H15F4N5O
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Name1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
SMILESN#Cc1nccc(C2(NC(=O)Nc3cc(F)ccc3C(F)(F)F)CCCC2)n1
InChIInChI=1S/C18H15F4N5O/c19-11-3-4-12(18(20,21)22)13(9-11)25-16(28)27-17(6-1-2-7-17)14-5-8-24-15(10-23)26-14/h3-5,8-9H,1-2,6-7H2,(H2,25,27,28)
InChIKeyPASWFRZNPGKTIA-UHFFFAOYSA-N
XLogP4.10
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 139535271
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-phenylurea
CID 139535233
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(4-methylphenyl)urea
CID 139535355
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
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-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate
CID 153348338
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
CID 139535406
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea
CID 151045981
1-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]urea
CID 126778522
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoroanilino)cyclobutane-1-carboxamide
CID 121422674

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea (CID 151422028) is 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea is N#Cc1nccc(C2(NC(=O)Nc3cc(F)ccc3C(F)(F)F)CCCC2)n1.
What is the InChIKey of 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea?
The InChIKey is PASWFRZNPGKTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O/c19-11-3-4-12(18(20,21)22)13(9-11)25-16(28)27-17(6-1-2-7-17)14-5-8-24-15(10-23)26-14/h3-5,8-9H,1-2,6-7H2,(H2,25,27,28).
What are the key properties of 1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea?
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea has a molecular weight of 393.34 g/mol, XLogP of 4.10, 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-[5-fluoro-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 151422028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).