N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

C28H36F3N3O2 — CID 129105436

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESCc1cc(N(CCC2CCN(Cc3ccccc3)CC2)C(=O)C2CCNCC2)ccc1OC(F)(F)F
InChIInChI=1S/C28H36F3N3O2/c1-21-19-25(7-8-26(21)36-28(29,30)31)34(27(35)24-9-14-32-15-10-24)18-13-22-11-16-33(17-12-22)20-23-5-3-2-4-6-23/h2-8,19,22,24,32H,9-18,20H2,1H3
InChIKeyOJWVNFOWOMDLDA-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.53
Rot. Bonds8

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 129105436) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID129105436
Molecular FormulaC28H36F3N3O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESCc1cc(N(CCC2CCN(Cc3ccccc3)CC2)C(=O)C2CCNCC2)ccc1OC(F)(F)F
InChIInChI=1S/C28H36F3N3O2/c1-21-19-25(7-8-26(21)36-28(29,30)31)34(27(35)24-9-14-32-15-10-24)18-13-22-11-16-33(17-12-22)20-23-5-3-2-4-6-23/h2-8,19,22,24,32H,9-18,20H2,1H3
InChIKeyOJWVNFOWOMDLDA-UHFFFAOYSA-N
XLogP5.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-benzyl-4-hydroxypiperidin-4-yl)ethyl]-N-[3-cyano-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105191
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-(4-cyano-2-pyridinyl)piperidine-4-carboxamide
CID 129105203
N-ethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123473878
N-[2-(dimethylamino)ethyl]-N-phenylpiperidine-4-carboxamide
CID 119867193
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-phenylpyridine-3-carboxamide
CID 23223142
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105487
1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 171622066
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide;hydrochloride
CID 14096792
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-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 129105436) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is Cc1cc(N(CCC2CCN(Cc3ccccc3)CC2)C(=O)C2CCNCC2)ccc1OC(F)(F)F.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is OJWVNFOWOMDLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-21-19-25(7-8-26(21)36-28(29,30)31)34(27(35)24-9-14-32-15-10-24)18-13-22-11-16-33(17-12-22)20-23-5-3-2-4-6-23/h2-8,19,22,24,32H,9-18,20H2,1H3.
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 129105436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).