N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C18H24ClF3N2O — CID 119297056

IUPACN-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C18H23F3N2O.ClH/c1-23(11-12-5-4-7-14(9-12)18(19,20)21)17(24)16-10-13-6-2-3-8-15(13)22-16;/h4-5,7,9,13,15-16,22H,2-3,6,8,10-11H2,1H3;1H
InChIKeyXKKQMEDSOQMYMY-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.01
Rot. Bonds3

About N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119297056) has the molecular formula C18H24ClF3N2O and a molecular weight of 376.85 g/mol. Its IUPAC name is N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119297056
Molecular FormulaC18H24ClF3N2O
Molecular Weight376.85 g/mol
Exact Mass376.15
IUPAC NameN-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C18H23F3N2O.ClH/c1-23(11-12-5-4-7-14(9-12)18(19,20)21)17(24)16-10-13-6-2-3-8-15(13)22-16;/h4-5,7,9,13,15-16,22H,2-3,6,8,10-11H2,1H3;1H
InChIKeyXKKQMEDSOQMYMY-UHFFFAOYSA-N
XLogP4.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-hydroxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 60954154
(2R)-N-methyl-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 146122046
N-methyl-N-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43564520
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119279464
N-[(2-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579164
N-methyl-N-[(4-methylsulfinylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119337338
N-[(2-chlorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119267603
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119834044
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119737517
N-[(2-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119266864
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119958215
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119836304

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119297056) is N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is CN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CC2CCCCC2N1.Cl.
What is the InChIKey of N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is XKKQMEDSOQMYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O.ClH/c1-23(11-12-5-4-7-14(9-12)18(19,20)21)17(24)16-10-13-6-2-3-8-15(13)22-16;/h4-5,7,9,13,15-16,22H,2-3,6,8,10-11H2,1H3;1H.
What are the key properties of N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 376.85 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119297056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).