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

C29H31FN4O — CID 3008336

IUPAC3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea
SMILESN#Cc1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H31FN4O/c30-26-11-7-23(8-12-26)21-24-15-19-33(20-16-24)17-4-18-34(28-5-2-1-3-6-28)29(35)32-27-13-9-25(22-31)10-14-27/h1-3,5-14,24H,4,15-21H2,(H,32,35)
InChIKeyLEEUZUAPRJVDSQ-UHFFFAOYSA-N
MW470.59 g/mol
LogP6.08
Rot. Bonds8

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

3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea (PubChem CID 3008336) has the molecular formula C29H31FN4O and a molecular weight of 470.59 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea
PubChem CID3008336
Molecular FormulaC29H31FN4O
Molecular Weight470.59 g/mol
Exact Mass470.25
IUPAC Name3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea
SMILESN#Cc1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H31FN4O/c30-26-11-7-23(8-12-26)21-24-15-19-33(20-16-24)17-4-18-34(28-5-2-1-3-6-28)29(35)32-27-13-9-25(22-31)10-14-27/h1-3,5-14,24H,4,15-21H2,(H,32,35)
InChIKeyLEEUZUAPRJVDSQ-UHFFFAOYSA-N
XLogP6.08
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
The IUPAC name of 3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea (CID 3008336) is 3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
The canonical SMILES for 3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea is N#Cc1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
The InChIKey is LEEUZUAPRJVDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O/c30-26-11-7-23(8-12-26)21-24-15-19-33(20-16-24)17-4-18-34(28-5-2-1-3-6-28)29(35)32-27-13-9-25(22-31)10-14-27/h1-3,5-14,24H,4,15-21H2,(H,32,35).
What are the key properties of 3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea has a molecular weight of 470.59 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea is sourced from PubChem (CID 3008336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).