4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

C33H34F3N3O3 — CID 58117984

IUPAC4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C33H34F3N3O3/c34-33(35,36)31-20-27(9-6-25(31)21-37)38-26-10-14-28(15-11-26)41-22-32(40)39-18-16-24(17-19-39)23-7-12-30(13-8-23)42-29-4-2-1-3-5-29/h1-9,12-13,20,24,26,28,38H,10-11,14-19,22H2
InChIKeyFQYGZXSVRMGKKD-UHFFFAOYSA-N
MW577.65 g/mol
LogP7.52
Rot. Bonds8

About 4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 58117984) has the molecular formula C33H34F3N3O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is 4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID58117984
Molecular FormulaC33H34F3N3O3
Molecular Weight577.65 g/mol
Exact Mass577.26
IUPAC Name4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C33H34F3N3O3/c34-33(35,36)31-20-27(9-6-25(31)21-37)38-26-10-14-28(15-11-26)41-22-32(40)39-18-16-24(17-19-39)23-7-12-30(13-8-23)42-29-4-2-1-3-5-29/h1-9,12-13,20,24,26,28,38H,10-11,14-19,22H2
InChIKeyFQYGZXSVRMGKKD-UHFFFAOYSA-N
XLogP7.52
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (CID 58117984) is 4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FQYGZXSVRMGKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O3/c34-33(35,36)31-20-27(9-6-25(31)21-37)38-26-10-14-28(15-11-26)41-22-32(40)39-18-16-24(17-19-39)23-7-12-30(13-8-23)42-29-4-2-1-3-5-29/h1-9,12-13,20,24,26,28,38H,10-11,14-19,22H2.
What are the key properties of 4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 577.65 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-oxo-2-[4-(4-phenoxyphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58117984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).