N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

C28H33F3N4O3 — CID 129105191

IUPACN-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESN#Cc1cc(N(CCC2(O)CCN(Cc3ccccc3)CC2)C(=O)C2CCNCC2)ccc1OC(F)(F)F
InChIInChI=1S/C28H33F3N4O3/c29-28(30,31)38-25-7-6-24(18-23(25)19-32)35(26(36)22-8-13-33-14-9-22)17-12-27(37)10-15-34(16-11-27)20-21-4-2-1-3-5-21/h1-7,18,22,33,37H,8-17,20H2
InChIKeyPXQJQFXMIPXODE-UHFFFAOYSA-N
MW530.59 g/mol
LogP4.21
Rot. Bonds8

About N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 129105191) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID129105191
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC NameN-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESN#Cc1cc(N(CCC2(O)CCN(Cc3ccccc3)CC2)C(=O)C2CCNCC2)ccc1OC(F)(F)F
InChIInChI=1S/C28H33F3N4O3/c29-28(30,31)38-25-7-6-24(18-23(25)19-32)35(26(36)22-8-13-33-14-9-22)17-12-27(37)10-15-34(16-11-27)20-21-4-2-1-3-5-21/h1-7,18,22,33,37H,8-17,20H2
InChIKeyPXQJQFXMIPXODE-UHFFFAOYSA-N
XLogP4.21
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 129105191) is N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is N#Cc1cc(N(CCC2(O)CCN(Cc3ccccc3)CC2)C(=O)C2CCNCC2)ccc1OC(F)(F)F.
What is the InChIKey of N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is PXQJQFXMIPXODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c29-28(30,31)38-25-7-6-24(18-23(25)19-32)35(26(36)22-8-13-33-14-9-22)17-12-27(37)10-15-34(16-11-27)20-21-4-2-1-3-5-21/h1-7,18,22,33,37H,8-17,20H2.
What are the key properties of N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 129105191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).