7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H22F3N3O3 — CID 53146474

IUPAC7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1C(F)(F)F)C(C(=O)N(C)C)C2
InChIInChI=1S/C22H22F3N3O3/c1-13(29)26-16-9-8-14-11-19(21(31)27(2)3)28(12-15(14)10-16)20(30)17-6-4-5-7-18(17)22(23,24)25/h4-10,19H,11-12H2,1-3H3,(H,26,29)
InChIKeyHALNHOSDFRKIGI-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.32
Rot. Bonds3

About 7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 53146474) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID53146474
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1C(F)(F)F)C(C(=O)N(C)C)C2
InChIInChI=1S/C22H22F3N3O3/c1-13(29)26-16-9-8-14-11-19(21(31)27(2)3)28(12-15(14)10-16)20(30)17-6-4-5-7-18(17)22(23,24)25/h4-10,19H,11-12H2,1-3H3,(H,26,29)
InChIKeyHALNHOSDFRKIGI-UHFFFAOYSA-N
XLogP3.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146472
N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146447
N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095975
7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146426
N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146445
N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095955
2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167984989
(3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95095880
N-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]acetamide
CID 139993358
1-[2-hydroxy-3-(trifluoromethyl)benzoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 127266189
N-(5-acetamido-2-methylphenyl)-2-(trifluoromethyl)benzamide
CID 108796783
(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484122

Frequently Asked Questions

What is the IUPAC name of 7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 53146474) is 7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1C(F)(F)F)C(C(=O)N(C)C)C2.
What is the InChIKey of 7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HALNHOSDFRKIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13(29)26-16-9-8-14-11-19(21(31)27(2)3)28(12-15(14)10-16)20(30)17-6-4-5-7-18(17)22(23,24)25/h4-10,19H,11-12H2,1-3H3,(H,26,29).
What are the key properties of 7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53146474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).