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

C24H29FN4O — CID 22393300

IUPAC1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea
SMILESN#Cc1cccc(NC(=O)NCCCCN2CCCC(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H29FN4O/c25-22-10-8-19(9-11-22)15-21-6-4-14-29(18-21)13-2-1-12-27-24(30)28-23-7-3-5-20(16-23)17-26/h3,5,7-11,16,21H,1-2,4,6,12-15,18H2,(H2,27,28,30)
InChIKeyHUVJJNJVNYQCNL-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.55
Rot. Bonds8

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

1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea (PubChem CID 22393300) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea
PubChem CID22393300
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea
SMILESN#Cc1cccc(NC(=O)NCCCCN2CCCC(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H29FN4O/c25-22-10-8-19(9-11-22)15-21-6-4-14-29(18-21)13-2-1-12-27-24(30)28-23-7-3-5-20(16-23)17-26/h3,5,7-11,16,21H,1-2,4,6,12-15,18H2,(H2,27,28,30)
InChIKeyHUVJJNJVNYQCNL-UHFFFAOYSA-N
XLogP4.55
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.55
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

1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393396
1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 22393472
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
1-(3-cyanophenyl)-3-[3-[3-(2-phenylethyl)piperidin-1-yl]propyl]urea
CID 22393346
1-(2,3-dihydro-1H-indol-5-yl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393444
3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 87975887
1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-ethoxyphenyl)urea
CID 70135068
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477
1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea
CID 22393367
1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393322
1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea
CID 11081509

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea (CID 22393300) is 1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea is N#Cc1cccc(NC(=O)NCCCCN2CCCC(Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea?
The InChIKey is HUVJJNJVNYQCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c25-22-10-8-19(9-11-22)15-21-6-4-14-29(18-21)13-2-1-12-27-24(30)28-23-7-3-5-20(16-23)17-26/h3,5,7-11,16,21H,1-2,4,6,12-15,18H2,(H2,27,28,30).
What are the key properties of 1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea?
1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea has a molecular weight of 408.52 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea is sourced from PubChem (CID 22393300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).