N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C17H21F3N2O — CID 119581157

IUPACN-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)CNCC2)C1CCCCC1C(F)(F)F
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)15-4-2-1-3-14(15)16(23)22-13-6-5-11-7-8-21-10-12(11)9-13/h5-6,9,14-15,21H,1-4,7-8,10H2,(H,22,23)
InChIKeyFAPXHGVCGGMAKT-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.64
Rot. Bonds2

About N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 119581157) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID119581157
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC NameN-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)CNCC2)C1CCCCC1C(F)(F)F
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)15-4-2-1-3-14(15)16(23)22-13-6-5-11-7-8-21-10-12(11)9-13/h5-6,9,14-15,21H,1-4,7-8,10H2,(H,22,23)
InChIKeyFAPXHGVCGGMAKT-UHFFFAOYSA-N
XLogP3.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-cyanophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583698
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)oxane-4-carboxamide
CID 63901725
(2S)-5-oxo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidine-2-carboxamide
CID 103806993
2-cyclopentyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 63901315
N-(4-bromo-3-chlorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107620593
N-(4-bromo-3-methylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583700
cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 97078025
1-(4-fluorophenyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901955
N-(3-acetamido-4-fluorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 87002288
2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119178941
3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119252241
N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583716

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 119581157) is N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(Nc1ccc2c(c1)CNCC2)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is FAPXHGVCGGMAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c18-17(19,20)15-4-2-1-3-14(15)16(23)22-13-6-5-11-7-8-21-10-12(11)9-13/h5-6,9,14-15,21H,1-4,7-8,10H2,(H,22,23).
What are the key properties of N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 119581157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).