3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea

C30H31ClN4O — CID 11420621

IUPAC3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3cccc(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C30H31ClN4O/c31-25-7-4-8-26(20-25)33-30(36)35(29-15-17-34(18-16-29)27-9-1-2-10-27)28-13-11-23(12-14-28)24-6-3-5-22(19-24)21-32/h3-8,11-14,19-20,27,29H,1-2,9-10,15-18H2,(H,33,36)
InChIKeyNPHUHIPVCQOVTH-UHFFFAOYSA-N
MW499.06 g/mol
LogP7.32
Rot. Bonds5

About 3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea

3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea (PubChem CID 11420621) has the molecular formula C30H31ClN4O and a molecular weight of 499.06 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea
PubChem CID11420621
Molecular FormulaC30H31ClN4O
Molecular Weight499.06 g/mol
Exact Mass498.22
IUPAC Name3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3cccc(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C30H31ClN4O/c31-25-7-4-8-26(20-25)33-30(36)35(29-15-17-34(18-16-29)27-9-1-2-10-27)28-13-11-23(12-14-28)24-6-3-5-22(19-24)21-32/h3-8,11-14,19-20,27,29H,1-2,9-10,15-18H2,(H,33,36)
InChIKeyNPHUHIPVCQOVTH-UHFFFAOYSA-N
XLogP7.32
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea?
The IUPAC name of 3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea (CID 11420621) is 3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea is N#Cc1cccc(-c2ccc(N(C(=O)Nc3cccc(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea?
The InChIKey is NPHUHIPVCQOVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O/c31-25-7-4-8-26(20-25)33-30(36)35(29-15-17-34(18-16-29)27-9-1-2-10-27)28-13-11-23(12-14-28)24-6-3-5-22(19-24)21-32/h3-8,11-14,19-20,27,29H,1-2,9-10,15-18H2,(H,33,36).
What are the key properties of 3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea?
3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea has a molecular weight of 499.06 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea is sourced from PubChem (CID 11420621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).