1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea

C14H17FN4O — CID 78894638

IUPAC1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)Nc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C14H17FN4O/c1-19-6-4-12(5-7-19)17-14(20)18-13-3-2-11(15)8-10(13)9-16/h2-3,8,12H,4-7H2,1H3,(H2,17,18,20)
InChIKeyMKVJCYPDTSSMED-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.91
Rot. Bonds2

About 1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea

1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea (PubChem CID 78894638) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea
PubChem CID78894638
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)Nc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C14H17FN4O/c1-19-6-4-12(5-7-19)17-14(20)18-13-3-2-11(15)8-10(13)9-16/h2-3,8,12H,4-7H2,1H3,(H2,17,18,20)
InChIKeyMKVJCYPDTSSMED-UHFFFAOYSA-N
XLogP1.91
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319928
5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile
CID 82015465
1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 78896559
1-(1-methylpiperidin-4-yl)-3-(2,3,4-trifluorophenyl)urea
CID 47133044
N-(2-cyano-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 78839686
1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111926835
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 97054284
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea (CID 78894638) is 1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)Nc2ccc(F)cc2C#N)CC1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is MKVJCYPDTSSMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-19-6-4-12(5-7-19)17-14(20)18-13-3-2-11(15)8-10(13)9-16/h2-3,8,12H,4-7H2,1H3,(H2,17,18,20).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea?
1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 276.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 78894638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).