2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C25H23F3N2O2S — CID 22549204

IUPAC2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2cccc(C(F)(F)F)c2)C1c1cccs1
InChIInChI=1S/C25H23F3N2O2S/c1-15(2)14-30-22(20-11-6-12-33-20)21(18-9-3-4-10-19(18)24(30)32)23(31)29-17-8-5-7-16(13-17)25(26,27)28/h3-13,15,21-22H,14H2,1-2H3,(H,29,31)
InChIKeyONEHVUDKGAJECW-UHFFFAOYSA-N
MW472.53 g/mol
LogP6.34
Rot. Bonds5

About 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549204) has the molecular formula C25H23F3N2O2S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549204
Molecular FormulaC25H23F3N2O2S
Molecular Weight472.53 g/mol
Exact Mass472.14
IUPAC Name2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2cccc(C(F)(F)F)c2)C1c1cccs1
InChIInChI=1S/C25H23F3N2O2S/c1-15(2)14-30-22(20-11-6-12-33-20)21(18-9-3-4-10-19(18)24(30)32)23(31)29-17-8-5-7-16(13-17)25(26,27)28/h3-13,15,21-22H,14H2,1-2H3,(H,29,31)
InChIKeyONEHVUDKGAJECW-UHFFFAOYSA-N
XLogP6.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 22549204) is 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2cccc(C(F)(F)F)c2)C1c1cccs1.
What is the InChIKey of 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ONEHVUDKGAJECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2S/c1-15(2)14-30-22(20-11-6-12-33-20)21(18-9-3-4-10-19(18)24(30)32)23(31)29-17-8-5-7-16(13-17)25(26,27)28/h3-13,15,21-22H,14H2,1-2H3,(H,29,31).
What are the key properties of 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 472.53 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).