N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

C22H21F3N2O2 — CID 26326387

IUPACN-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
SMILESCC1(C(=O)N2CCc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C2)CC1
InChIInChI=1S/C22H21F3N2O2/c1-21(9-10-21)20(29)27-11-8-14-4-7-18(12-16(14)13-27)26-19(28)15-2-5-17(6-3-15)22(23,24)25/h2-7,12H,8-11,13H2,1H3,(H,26,28)
InChIKeyDZTWETIQRKRGGU-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.64
Rot. Bonds3

About N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide (PubChem CID 26326387) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
PubChem CID26326387
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC NameN-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
SMILESCC1(C(=O)N2CCc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C2)CC1
InChIInChI=1S/C22H21F3N2O2/c1-21(9-10-21)20(29)27-11-8-14-4-7-18(12-16(14)13-27)26-19(28)15-2-5-17(6-3-15)22(23,24)25/h2-7,12H,8-11,13H2,1H3,(H,26,28)
InChIKeyDZTWETIQRKRGGU-UHFFFAOYSA-N
XLogP4.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 72860665
N-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 25298907
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
[(3R)-3-amino-1-methylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58629646
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943068
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide (CID 26326387) is N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide is CC1(C(=O)N2CCc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C2)CC1.
What is the InChIKey of N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is DZTWETIQRKRGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-21(9-10-21)20(29)27-11-8-14-4-7-18(12-16(14)13-27)26-19(28)15-2-5-17(6-3-15)22(23,24)25/h2-7,12H,8-11,13H2,1H3,(H,26,28).
What are the key properties of N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 402.42 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 26326387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).