8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H17F5N2O — CID 42634732

IUPAC8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCc2cccc(F)c2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F5N2O/c24-17-8-10-18(11-9-17)29-22(31)30-13-12-14-2-1-3-19(25)20(14)21(30)15-4-6-16(7-5-15)23(26,27)28/h1-11,21H,12-13H2,(H,29,31)
InChIKeyHVRHPSNLMSDOSW-UHFFFAOYSA-N
MW432.39 g/mol
LogP6.16
Rot. Bonds2

About 8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 42634732) has the molecular formula C23H17F5N2O and a molecular weight of 432.39 g/mol. Its IUPAC name is 8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID42634732
Molecular FormulaC23H17F5N2O
Molecular Weight432.39 g/mol
Exact Mass432.13
IUPAC Name8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCc2cccc(F)c2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F5N2O/c24-17-8-10-18(11-9-17)29-22(31)30-13-12-14-2-1-3-19(25)20(14)21(30)15-4-6-16(7-5-15)23(26,27)28/h1-11,21H,12-13H2,(H,29,31)
InChIKeyHVRHPSNLMSDOSW-UHFFFAOYSA-N
XLogP6.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 42634732) is 8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(F)cc1)N1CCc2cccc(F)c2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HVRHPSNLMSDOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O/c24-17-8-10-18(11-9-17)29-22(31)30-13-12-14-2-1-3-19(25)20(14)21(30)15-4-6-16(7-5-15)23(26,27)28/h1-11,21H,12-13H2,(H,29,31).
What are the key properties of 8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 432.39 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 42634732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).