1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea

C23H27FN4O — CID 22393307

IUPAC1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
SMILESN#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C23H27FN4O/c24-22-8-2-1-6-20(22)15-18-9-13-28(14-10-18)12-4-11-26-23(29)27-21-7-3-5-19(16-21)17-25/h1-3,5-8,16,18H,4,9-15H2,(H2,26,27,29)
InChIKeyKLCUVTDKNOWQIN-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.16
Rot. Bonds7

About 1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea

1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (PubChem CID 22393307) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
PubChem CID22393307
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
SMILESN#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C23H27FN4O/c24-22-8-2-1-6-20(22)15-18-9-13-28(14-10-18)12-4-11-26-23(29)27-21-7-3-5-19(16-21)17-25/h1-3,5-8,16,18H,4,9-15H2,(H2,26,27,29)
InChIKeyKLCUVTDKNOWQIN-UHFFFAOYSA-N
XLogP4.16
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide
CID 11178122
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea
CID 24768228
1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea
CID 10114686
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,4-difluorophenyl)urea
CID 10204151
1-(4-Fluorophenyl)-3-(4-phenylbutyl)urea
CID 24818667
N,N-Dibenzyl-N'-[3-(trifluoromethyl)phenyl]urea
CID 310453
1-(3-Fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3218129
(3R,4R)-3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)piperidine-1-carboxamide
CID 16202915
1-(3,3-Diphenyl-allyl)-3-m-tolyl-urea
CID 44265928
1-(1-Benzylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 3848011

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (CID 22393307) is 1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3F)CC2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The InChIKey is KLCUVTDKNOWQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c24-22-8-2-1-6-20(22)15-18-9-13-28(14-10-18)12-4-11-26-23(29)27-21-7-3-5-19(16-21)17-25/h1-3,5-8,16,18H,4,9-15H2,(H2,26,27,29).
What are the key properties of 1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea has a molecular weight of 394.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is sourced from PubChem (CID 22393307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).