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

C17H22ClF3N2O2 — CID 119275603

IUPACN-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccccc1OC(F)(F)F)C1CC2CCCCC2N1
InChIInChI=1S/C17H21F3N2O2.ClH/c18-17(19,20)24-15-8-4-2-6-12(15)10-21-16(23)14-9-11-5-1-3-7-13(11)22-14;/h2,4,6,8,11,13-14,22H,1,3,5,7,9-10H2,(H,21,23);1H
InChIKeyPBKVEDKAGACEFB-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.54
Rot. Bonds4

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

N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119275603) has the molecular formula C17H22ClF3N2O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119275603
Molecular FormulaC17H22ClF3N2O2
Molecular Weight378.82 g/mol
Exact Mass378.13
IUPAC NameN-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccccc1OC(F)(F)F)C1CC2CCCCC2N1
InChIInChI=1S/C17H21F3N2O2.ClH/c18-17(19,20)24-15-8-4-2-6-12(15)10-21-16(23)14-9-11-5-1-3-7-13(11)22-14;/h2,4,6,8,11,13-14,22H,1,3,5,7,9-10H2,(H,21,23);1H
InChIKeyPBKVEDKAGACEFB-UHFFFAOYSA-N
XLogP3.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275604
N-[[2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276984
N-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24708482
N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280612
N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-2-carboxamide
CID 61254583
(2S)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 61253216
N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119847130
N-[[2-(propoxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119295267
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276884
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119845603
N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119271840
N-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275113

Frequently Asked Questions

What is the IUPAC name of N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119275603) is N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCc1ccccc1OC(F)(F)F)C1CC2CCCCC2N1.
What is the InChIKey of N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is PBKVEDKAGACEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2.ClH/c18-17(19,20)24-15-8-4-2-6-12(15)10-21-16(23)14-9-11-5-1-3-7-13(11)22-14;/h2,4,6,8,11,13-14,22H,1,3,5,7,9-10H2,(H,21,23);1H.
What are the key properties of N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 378.82 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119275603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).