[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate

C29H27F4N3O2 — CID 20792830

IUPAC[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
SMILESCN1CCC(C(COC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H27F4N3O2/c1-36-13-11-22(12-14-36)25(21-7-5-20(6-8-21)23-4-2-3-19(15-23)17-34)18-38-28(37)35-24-9-10-27(30)26(16-24)29(31,32)33/h2-10,15-16,22,25H,11-14,18H2,1H3,(H,35,37)
InChIKeyIWPJKMBUQHKYLH-UHFFFAOYSA-N
MW525.55 g/mol
LogP7.06
Rot. Bonds6

About [2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate

[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 20792830) has the molecular formula C29H27F4N3O2 and a molecular weight of 525.55 g/mol. Its IUPAC name is [2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID20792830
Molecular FormulaC29H27F4N3O2
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC Name[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
SMILESCN1CCC(C(COC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H27F4N3O2/c1-36-13-11-22(12-14-36)25(21-7-5-20(6-8-21)23-4-2-3-19(15-23)17-34)18-38-28(37)35-24-9-10-27(30)26(16-24)29(31,32)33/h2-10,15-16,22,25H,11-14,18H2,1H3,(H,35,37)
InChIKeyIWPJKMBUQHKYLH-UHFFFAOYSA-N
XLogP7.06
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate (CID 20792830) is [2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate is CN1CCC(C(COC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of [2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is IWPJKMBUQHKYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O2/c1-36-13-11-22(12-14-36)25(21-7-5-20(6-8-21)23-4-2-3-19(15-23)17-34)18-38-28(37)35-24-9-10-27(30)26(16-24)29(31,32)33/h2-10,15-16,22,25H,11-14,18H2,1H3,(H,35,37).
What are the key properties of [2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate?
[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 525.55 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 20792830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).