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

C28H26F4N4O — CID 11752579

IUPAC1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCC(N(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C28H26F4N4O/c1-2-35-14-12-24(13-15-35)36(27(37)34-22-8-11-26(29)25(17-22)28(30,31)32)23-9-6-20(7-10-23)21-5-3-4-19(16-21)18-33/h3-11,16-17,24H,2,12-15H2,1H3,(H,34,37)
InChIKeyIOLHPSAVXRSYSY-UHFFFAOYSA-N
MW510.54 g/mol
LogP6.91
Rot. Bonds5

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

1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11752579) has the molecular formula C28H26F4N4O and a molecular weight of 510.54 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID11752579
Molecular FormulaC28H26F4N4O
Molecular Weight510.54 g/mol
Exact Mass510.20
IUPAC Name1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCC(N(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C28H26F4N4O/c1-2-35-14-12-24(13-15-35)36(27(37)34-22-8-11-26(29)25(17-22)28(30,31)32)23-9-6-20(7-10-23)21-5-3-4-19(16-21)18-33/h3-11,16-17,24H,2,12-15H2,1H3,(H,34,37)
InChIKeyIOLHPSAVXRSYSY-UHFFFAOYSA-N
XLogP6.91
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 56.91
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-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 11752579) is 1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is CCN1CCC(N(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is IOLHPSAVXRSYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O/c1-2-35-14-12-24(13-15-35)36(27(37)34-22-8-11-26(29)25(17-22)28(30,31)32)23-9-6-20(7-10-23)21-5-3-4-19(16-21)18-33/h3-11,16-17,24H,2,12-15H2,1H3,(H,34,37).
What are the key properties of 1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 510.54 g/mol, XLogP of 6.91, 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-ethylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11752579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).