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

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-(3-cyano-4-fluorophenyl)piperidine-4-carboxamide
CID 129105409
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105436
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-(4-cyano-2-pyridinyl)piperidine-4-carboxamide
CID 129105203
N-[2-(dimethylamino)ethyl]-N-phenylpiperidine-4-carboxamide
CID 119867193
N-ethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123473878
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768
N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 10207943
1-benzyl-4-[2-(4-hydroxy-N-methylanilino)ethyl]piperidin-4-ol
CID 21300720
1-benzyl-4-[2-[4-(2-cyclopropylethoxy)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride
CID 21300713
1-benzyl-4-(2-phenylethyl)piperidin-4-ol
CID 143477186
1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 171622066
1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18539187

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).