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

C31H30F4N4O — CID 11168831

IUPAC1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C31H30F4N4O/c32-29-13-10-24(19-28(29)31(33,34)35)37-30(40)39(27-14-16-38(17-15-27)25-6-1-2-7-25)26-11-8-22(9-12-26)23-5-3-4-21(18-23)20-36/h3-5,8-13,18-19,25,27H,1-2,6-7,14-17H2,(H,37,40)
InChIKeyFNSISEJWJOQAKZ-UHFFFAOYSA-N
MW550.60 g/mol
LogP7.83
Rot. Bonds5

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

1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11168831) has the molecular formula C31H30F4N4O and a molecular weight of 550.60 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID11168831
Molecular FormulaC31H30F4N4O
Molecular Weight550.60 g/mol
Exact Mass550.24
IUPAC Name1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C31H30F4N4O/c32-29-13-10-24(19-28(29)31(33,34)35)37-30(40)39(27-14-16-38(17-15-27)25-6-1-2-7-25)26-11-8-22(9-12-26)23-5-3-4-21(18-23)20-36/h3-5,8-13,18-19,25,27H,1-2,6-7,14-17H2,(H,37,40)
InChIKeyFNSISEJWJOQAKZ-UHFFFAOYSA-N
XLogP7.83
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 11168831) is 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C3CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FNSISEJWJOQAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O/c32-29-13-10-24(19-28(29)31(33,34)35)37-30(40)39(27-14-16-38(17-15-27)25-6-1-2-7-25)26-11-8-22(9-12-26)23-5-3-4-21(18-23)20-36/h3-5,8-13,18-19,25,27H,1-2,6-7,14-17H2,(H,37,40).
What are the key properties of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 550.60 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11168831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).