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

C22H17F3N2O2S — CID 92654517

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

(3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92654517) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 92654517
• Molecular Formula: C22H17F3N2O2S
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.10
• IUPAC Name: (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]1c1cccs1
• InChI: InChI=1S/C22H17F3N2O2S/c1-27-19(17-7-4-12-30-17)18(15-5-2-3-6-16(15)21(27)29)20(28)26-14-10-8-13(9-11-14)22(23,24)25/h2-12,18-19H,1H3,(H,26,28)/t18-,19-/m1/s1
• InChIKey: HNFMLXDGXXJCCQ-RTBURBONSA-N
• XLogP: 5.32
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 92654517) is (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]1c1cccs1.

What is the InChIKey of (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is HNFMLXDGXXJCCQ-RTBURBONSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/c1-27-19(17-7-4-12-30-17)18(15-5-2-3-6-16(15)21(27)29)20(28)26-14-10-8-13(9-11-14)22(23,24)25/h2-12,18-19H,1H3,(H,26,28)/t18-,19-/m1/s1.

What are the key properties of (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 430.45 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92654517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).