N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C20H17F6N3O2 — CID 164526190

IUPACN-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESC[C@H]1CN(C(=O)C(F)(F)F)Cc2cc(NC(=O)c3cncc(CC(F)(F)F)c3)ccc21
InChIInChI=1S/C20H17F6N3O2/c1-11-9-29(18(31)20(24,25)26)10-14-5-15(2-3-16(11)14)28-17(30)13-4-12(7-27-8-13)6-19(21,22)23/h2-5,7-8,11H,6,9-10H2,1H3,(H,28,30)/t11-/m0/s1
InChIKeyXPLPTAAWCQOKBV-NSHDSACASA-N
MW445.36 g/mol
LogP4.45
Rot. Bonds3

About N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 164526190) has the molecular formula C20H17F6N3O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID164526190
Molecular FormulaC20H17F6N3O2
Molecular Weight445.36 g/mol
Exact Mass445.12
IUPAC NameN-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESC[C@H]1CN(C(=O)C(F)(F)F)Cc2cc(NC(=O)c3cncc(CC(F)(F)F)c3)ccc21
InChIInChI=1S/C20H17F6N3O2/c1-11-9-29(18(31)20(24,25)26)10-14-5-15(2-3-16(11)14)28-17(30)13-4-12(7-27-8-13)6-19(21,22)23/h2-5,7-8,11H,6,9-10H2,1H3,(H,28,30)/t11-/m0/s1
InChIKeyXPLPTAAWCQOKBV-NSHDSACASA-N
XLogP4.45
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

(4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164526248
tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164526213
2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164526200
3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide
CID 130364455
N-[5-(2-fluoropropan-2-yl)-3-pyridinyl]-4-methyl-2-(1-methyl-2-oxopiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164526243
tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 171744116
4-methyl-N-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364487
2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 162434964
(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 162434774
4-methyl-N-[3-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 145068677
N-[5-(1,1-difluoropropyl)-3-pyridinyl]-4-methyl-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 164526138
(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 162434941

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 164526190) is N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is C[C@H]1CN(C(=O)C(F)(F)F)Cc2cc(NC(=O)c3cncc(CC(F)(F)F)c3)ccc21.
What is the InChIKey of N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is XPLPTAAWCQOKBV-NSHDSACASA-N. The full InChI is InChI=1S/C20H17F6N3O2/c1-11-9-29(18(31)20(24,25)26)10-14-5-15(2-3-16(11)14)28-17(30)13-4-12(7-27-8-13)6-19(21,22)23/h2-5,7-8,11H,6,9-10H2,1H3,(H,28,30)/t11-/m0/s1.
What are the key properties of N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 164526190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).