N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride

C21H22Cl2F4N2O — CID 171622073

IUPACN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc(Cl)cc1C(F)(F)F)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21ClF4N2O.ClH/c22-17-4-3-16(19(11-17)21(24,25)26)12-27-20(29)15-7-9-28(10-8-15)13-14-1-5-18(23)6-2-14;/h1-6,11,15H,7-10,12-13H2,(H,27,29);1H
InChIKeyVVOKTEYPKLVHMZ-UHFFFAOYSA-N
MW465.32 g/mol
LogP5.45
Rot. Bonds5

About N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride

N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 171622073) has the molecular formula C21H22Cl2F4N2O and a molecular weight of 465.32 g/mol. Its IUPAC name is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
PubChem CID171622073
Molecular FormulaC21H22Cl2F4N2O
Molecular Weight465.32 g/mol
Exact Mass464.10
IUPAC NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc(Cl)cc1C(F)(F)F)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21ClF4N2O.ClH/c22-17-4-3-16(19(11-17)21(24,25)26)12-27-20(29)15-7-9-28(10-8-15)13-14-1-5-18(23)6-2-14;/h1-6,11,15H,7-10,12-13H2,(H,27,29);1H
InChIKeyVVOKTEYPKLVHMZ-UHFFFAOYSA-N
XLogP5.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.32
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 171622043
N-[(2-chloro-4-cyanophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 171622010
1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 171622066
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43917693
1-[(2,4-dichlorophenyl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917689
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 46774662
1-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 762838
1-(benzenesulfonyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46485716
N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45019225

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride (CID 171622073) is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride is Cl.O=C(NCc1ccc(Cl)cc1C(F)(F)F)C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is VVOKTEYPKLVHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N2O.ClH/c22-17-4-3-16(19(11-17)21(24,25)26)12-27-20(29)15-7-9-28(10-8-15)13-14-1-5-18(23)6-2-14;/h1-6,11,15H,7-10,12-13H2,(H,27,29);1H.
What are the key properties of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride?
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 465.32 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 171622073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).