1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

C21H22ClF3N2O2 — CID 171622066

IUPAC1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1OC(F)(F)F)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22ClF3N2O2/c22-18-7-6-17(19(12-18)29-21(23,24)25)13-26-20(28)16-8-10-27(11-9-16)14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,26,28)
InChIKeyJXQRSWDORGKXOX-UHFFFAOYSA-N
MW426.87 g/mol
LogP4.77
Rot. Bonds6

About 1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 171622066) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
PubChem CID171622066
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1OC(F)(F)F)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22ClF3N2O2/c22-18-7-6-17(19(12-18)29-21(23,24)25)13-26-20(28)16-8-10-27(11-9-16)14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,26,28)
InChIKeyJXQRSWDORGKXOX-UHFFFAOYSA-N
XLogP4.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 171622073
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105487
1-benzyl-N-(2,2-dimethylpropyl)piperidine-4-carboxamide
CID 141383860
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159
1-[(2,4-dichlorophenyl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917689
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43917693
N-[(2-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 53284707
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43917657
1-benzyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 46765739
1-[(2-chlorophenyl)methyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45007673
1-[(2,4-dichlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 53284653
3-[(1-benzylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119250204

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (CID 171622066) is 1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is O=C(NCc1ccc(Cl)cc1OC(F)(F)F)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is JXQRSWDORGKXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c22-18-7-6-17(19(12-18)29-21(23,24)25)13-26-20(28)16-8-10-27(11-9-16)14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,26,28).
What are the key properties of 1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 426.87 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 171622066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).