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

C30H30ClFN4O — CID 10301472

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C30H30ClFN4O/c31-28-19-24(10-13-29(28)32)34-30(37)36(27-14-16-35(17-15-27)25-6-1-2-7-25)26-11-8-22(9-12-26)23-5-3-4-21(18-23)20-33/h3-5,8-13,18-19,25,27H,1-2,6-7,14-17H2,(H,34,37)
InChIKeyNFZSAMALEWHITI-UHFFFAOYSA-N
MW517.05 g/mol
LogP7.46
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea (PubChem CID 10301472) has the molecular formula C30H30ClFN4O and a molecular weight of 517.05 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea
PubChem CID10301472
Molecular FormulaC30H30ClFN4O
Molecular Weight517.05 g/mol
Exact Mass516.21
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C30H30ClFN4O/c31-28-19-24(10-13-29(28)32)34-30(37)36(27-14-16-35(17-15-27)25-6-1-2-7-25)26-11-8-22(9-12-26)23-5-3-4-21(18-23)20-33/h3-5,8-13,18-19,25,27H,1-2,6-7,14-17H2,(H,34,37)
InChIKeyNFZSAMALEWHITI-UHFFFAOYSA-N
XLogP7.46
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea (CID 10301472) is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea is N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea?
The InChIKey is NFZSAMALEWHITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O/c31-28-19-24(10-13-29(28)32)34-30(37)36(27-14-16-35(17-15-27)25-6-1-2-7-25)26-11-8-22(9-12-26)23-5-3-4-21(18-23)20-33/h3-5,8-13,18-19,25,27H,1-2,6-7,14-17H2,(H,34,37).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea?
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea has a molecular weight of 517.05 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea is sourced from PubChem (CID 10301472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).