1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide

C20H16F6N2O2 — CID 122371222

IUPAC1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)N1CCc2ccc(C(F)(F)F)cc2C1=O
InChIInChI=1S/C20H16F6N2O2/c21-19(22,23)14-4-1-12(2-5-14)7-9-27-18(30)28-10-8-13-3-6-15(20(24,25)26)11-16(13)17(28)29/h1-6,11H,7-10H2,(H,27,30)
InChIKeyRWMZEBURFPQREC-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.67
Rot. Bonds3

About 1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide

1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide (PubChem CID 122371222) has the molecular formula C20H16F6N2O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide
PubChem CID122371222
Molecular FormulaC20H16F6N2O2
Molecular Weight430.35 g/mol
Exact Mass430.11
IUPAC Name1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)N1CCc2ccc(C(F)(F)F)cc2C1=O
InChIInChI=1S/C20H16F6N2O2/c21-19(22,23)14-4-1-12(2-5-14)7-9-27-18(30)28-10-8-13-3-6-15(20(24,25)26)11-16(13)17(28)29/h1-6,11H,7-10H2,(H,27,30)
InChIKeyRWMZEBURFPQREC-UHFFFAOYSA-N
XLogP4.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
CID 27537143
4-(3-methyl-1,2-oxazole-5-carbonyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
CID 86869124
4-cyano-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 48955140
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
4-[(2-oxopyrrolidin-1-yl)methyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 51195842
3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 24544389
2-oxo-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 12884396
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295627
N-[2-(3-fluorophenyl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 108901276
1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 55684161
N-[2-(4-fluorophenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 36852770

Frequently Asked Questions

What is the IUPAC name of 1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide?
The IUPAC name of 1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide (CID 122371222) is 1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for 1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for 1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide is O=C(NCCc1ccc(C(F)(F)F)cc1)N1CCc2ccc(C(F)(F)F)cc2C1=O.
What is the InChIKey of 1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide?
The InChIKey is RWMZEBURFPQREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O2/c21-19(22,23)14-4-1-12(2-5-14)7-9-27-18(30)28-10-8-13-3-6-15(20(24,25)26)11-16(13)17(28)29/h1-6,11H,7-10H2,(H,27,30).
What are the key properties of 1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide?
1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide has a molecular weight of 430.35 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 122371222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).