N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide

C22H29F6N3O — CID 145326512

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H29F6N3O/c1-29(14-17-11-18(21(23,24)25)13-19(12-17)22(26,27)28)20(32)31-9-7-30(8-10-31)15-16-5-3-2-4-6-16/h11-13,16H,2-10,14-15H2,1H3
InChIKeyLWIVZTATXIEMHY-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.47
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide (PubChem CID 145326512) has the molecular formula C22H29F6N3O and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide
PubChem CID145326512
Molecular FormulaC22H29F6N3O
Molecular Weight465.48 g/mol
Exact Mass465.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H29F6N3O/c1-29(14-17-11-18(21(23,24)25)13-19(12-17)22(26,27)28)20(32)31-9-7-30(8-10-31)15-16-5-3-2-4-6-16/h11-13,16H,2-10,14-15H2,1H3
InChIKeyLWIVZTATXIEMHY-UHFFFAOYSA-N
XLogP5.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-azaspiro[2.5]octane-6-carboxamide
CID 142832524
N-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 123412557
N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(cyclohexylmethyl)piperazine-1-carboxamide
CID 86881037
(2R,4S)-4-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2R,4R)-4-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;tetrahydrochloride
CID 158701872
3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502799
(2R,4S)-4-(azepan-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2S,4R)-4-(azepan-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;tetrahydrochloride
CID 162038775
4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 78870930
N-[1-(cyclohexylmethyl)piperidin-4-yl]-N-methylacetamide
CID 174748240
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methylpiperidine-1-carboxamide
CID 89088714
1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 55956227
(3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87619247

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide (CID 145326512) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(CC2CCCCC2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide?
The InChIKey is LWIVZTATXIEMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F6N3O/c1-29(14-17-11-18(21(23,24)25)13-19(12-17)22(26,27)28)20(32)31-9-7-30(8-10-31)15-16-5-3-2-4-6-16/h11-13,16H,2-10,14-15H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 145326512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).