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

C23H27FN4O — CID 22393396

IUPAC1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
SMILESN#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3cccc(F)c3)C2)c1
InChIInChI=1S/C23H27FN4O/c24-21-8-1-5-18(14-21)13-20-7-3-11-28(17-20)12-4-10-26-23(29)27-22-9-2-6-19(15-22)16-25/h1-2,5-6,8-9,14-15,20H,3-4,7,10-13,17H2,(H2,26,27,29)
InChIKeyHLHXMMQPQUWWII-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.16
Rot. Bonds7

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

1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (PubChem CID 22393396) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
PubChem CID22393396
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
SMILESN#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3cccc(F)c3)C2)c1
InChIInChI=1S/C23H27FN4O/c24-21-8-1-5-18(14-21)13-20-7-3-11-28(17-20)12-4-10-26-23(29)27-22-9-2-6-19(15-22)16-25/h1-2,5-6,8-9,14-15,20H,3-4,7,10-13,17H2,(H2,26,27,29)
InChIKeyHLHXMMQPQUWWII-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

1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea
CID 22393300
1-(3-cyanophenyl)-3-[3-[3-(2-phenylethyl)piperidin-1-yl]propyl]urea
CID 22393346
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 22393472
1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-ethoxyphenyl)urea
CID 70135068
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-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea
CID 86904453
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
1-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
CID 125159394

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (CID 22393396) is 1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is N#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3cccc(F)c3)C2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The InChIKey is HLHXMMQPQUWWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c24-21-8-1-5-18(14-21)13-20-7-3-11-28(17-20)12-4-10-26-23(29)27-22-9-2-6-19(15-22)16-25/h1-2,5-6,8-9,14-15,20H,3-4,7,10-13,17H2,(H2,26,27,29).
What are the key properties of 1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
1-(3-cyanophenyl)-3-[3-[3-[(3-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-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is sourced from PubChem (CID 22393396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).