2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C19H16F4N2O2 — CID 154847498

IUPAC2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)CN(C(=O)Cc1ccc(F)cc1C(F)(F)F)CC2
InChIInChI=1S/C19H16F4N2O2/c20-15-4-3-12(16(9-15)19(21,22)23)8-17(26)25-6-5-11-1-2-13(18(24)27)7-14(11)10-25/h1-4,7,9H,5-6,8,10H2,(H2,24,27)
InChIKeyLLUPLOCEJPNQTE-UHFFFAOYSA-N
MW380.34 g/mol
LogP3.07
Rot. Bonds3

About 2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 154847498) has the molecular formula C19H16F4N2O2 and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID154847498
Molecular FormulaC19H16F4N2O2
Molecular Weight380.34 g/mol
Exact Mass380.11
IUPAC Name2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)CN(C(=O)Cc1ccc(F)cc1C(F)(F)F)CC2
InChIInChI=1S/C19H16F4N2O2/c20-15-4-3-12(16(9-15)19(21,22)23)8-17(26)25-6-5-11-1-2-13(18(24)27)7-14(11)10-25/h1-4,7,9H,5-6,8,10H2,(H2,24,27)
InChIKeyLLUPLOCEJPNQTE-UHFFFAOYSA-N
XLogP3.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-one
CID 117115013
2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 167790273
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
CID 91611175
2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid
CID 120550145
1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-fluoro-1H-indol-3-yl)ethanone
CID 127264792
5-carbamoyl-1,3-dihydroisoindole-2-carboxylic acid
CID 174890707
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897
acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 169116173
1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-indol-3-yl)ethanone
CID 28707231
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 154847498) is 2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is NC(=O)c1ccc2c(c1)CN(C(=O)Cc1ccc(F)cc1C(F)(F)F)CC2.
What is the InChIKey of 2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is LLUPLOCEJPNQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O2/c20-15-4-3-12(16(9-15)19(21,22)23)8-17(26)25-6-5-11-1-2-13(18(24)27)7-14(11)10-25/h1-4,7,9H,5-6,8,10H2,(H2,24,27).
What are the key properties of 2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 380.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 154847498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).