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

C24H18F4N2O2 — CID 167790273

IUPAC2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)CN(C(=O)c1ccc(-c3cccc(C(F)(F)F)c3)cc1F)CC2
InChIInChI=1S/C24H18F4N2O2/c25-21-12-16(15-2-1-3-19(11-15)24(26,27)28)6-7-20(21)23(32)30-9-8-14-4-5-17(22(29)31)10-18(14)13-30/h1-7,10-12H,8-9,13H2,(H2,29,31)
InChIKeyBWLQOEFVVRFXFQ-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.81
Rot. Bonds3

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

2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 167790273) has the molecular formula C24H18F4N2O2 and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID167790273
Molecular FormulaC24H18F4N2O2
Molecular Weight442.41 g/mol
Exact Mass442.13
IUPAC Name2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)CN(C(=O)c1ccc(-c3cccc(C(F)(F)F)c3)cc1F)CC2
InChIInChI=1S/C24H18F4N2O2/c25-21-12-16(15-2-1-3-19(11-15)24(26,27)28)6-7-20(21)23(32)30-9-8-14-4-5-17(22(29)31)10-18(14)13-30/h1-7,10-12H,8-9,13H2,(H2,29,31)
InChIKeyBWLQOEFVVRFXFQ-UHFFFAOYSA-N
XLogP4.81
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
CID 59604464
2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 154847498
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 7419858
(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86816795
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
(2-fluorophenyl)-[7-(1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 82175783
3-fluoro-4-(morpholine-4-carbonyl)benzamide
CID 68509173
3-[3-fluoro-4-(trifluoromethyl)phenyl]benzamide
CID 68758850
2-(5-propyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 166259909
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
3,4-difluoro-5-[3-(trifluoromethyl)phenyl]benzamide
CID 172648845

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 167790273) is 2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is NC(=O)c1ccc2c(c1)CN(C(=O)c1ccc(-c3cccc(C(F)(F)F)c3)cc1F)CC2.
What is the InChIKey of 2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is BWLQOEFVVRFXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N2O2/c25-21-12-16(15-2-1-3-19(11-15)24(26,27)28)6-7-20(21)23(32)30-9-8-14-4-5-17(22(29)31)10-18(14)13-30/h1-7,10-12H,8-9,13H2,(H2,29,31).
What are the key properties of 2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 442.41 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 167790273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).