4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H34F3N3O2 — CID 174645778

IUPAC4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(OCCC2(O)CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)ccc(C2CCCCC2)c1N
InChIInChI=1S/C28H34F3N3O2/c1-19-25(10-9-23(26(19)33)20-5-3-2-4-6-20)36-16-13-27(35)11-14-34(15-12-27)22-8-7-21(18-32)24(17-22)28(29,30)31/h7-10,17,20,35H,2-6,11-16,33H2,1H3
InChIKeyISZCXSAIICGZRE-UHFFFAOYSA-N
MW501.59 g/mol
LogP6.32
Rot. Bonds6

About 4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 174645778) has the molecular formula C28H34F3N3O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID174645778
Molecular FormulaC28H34F3N3O2
Molecular Weight501.59 g/mol
Exact Mass501.26
IUPAC Name4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(OCCC2(O)CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)ccc(C2CCCCC2)c1N
InChIInChI=1S/C28H34F3N3O2/c1-19-25(10-9-23(26(19)33)20-5-3-2-4-6-20)36-16-13-27(35)11-14-34(15-12-27)22-8-7-21(18-32)24(17-22)28(29,30)31/h7-10,17,20,35H,2-6,11-16,33H2,1H3
InChIKeyISZCXSAIICGZRE-UHFFFAOYSA-N
XLogP6.32
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 174645778) is 4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1c(OCCC2(O)CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)ccc(C2CCCCC2)c1N.
What is the InChIKey of 4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ISZCXSAIICGZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O2/c1-19-25(10-9-23(26(19)33)20-5-3-2-4-6-20)36-16-13-27(35)11-14-34(15-12-27)22-8-7-21(18-32)24(17-22)28(29,30)31/h7-10,17,20,35H,2-6,11-16,33H2,1H3.
What are the key properties of 4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 501.59 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 174645778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).