(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H18F6N2O3 — CID 87988932

About (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87988932) has the molecular formula C24H18F6N2O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 87988932
• Molecular Formula: C24H18F6N2O3
• Molecular Weight: 496.41 g/mol
• Exact Mass: 496.12
• IUPAC Name: (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccco2)[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H18F6N2O3/c1-32-20(13-9-14(23(25,26)27)11-15(10-13)24(28,29)30)19(17-6-2-3-7-18(17)22(32)34)21(33)31-12-16-5-4-8-35-16/h2-11,19-20H,12H2,1H3,(H,31,33)/t19-,20+/m0/s1
• InChIKey: KCBKJZFBKUJLQL-VQTJNVASSA-N
• XLogP: 5.54
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.41
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 87988932) is (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccco2)[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is KCBKJZFBKUJLQL-VQTJNVASSA-N. The full InChI is InChI=1S/C24H18F6N2O3/c1-32-20(13-9-14(23(25,26)27)11-15(10-13)24(28,29)30)19(17-6-2-3-7-18(17)22(32)34)21(33)31-12-16-5-4-8-35-16/h2-11,19-20H,12H2,1H3,(H,31,33)/t19-,20+/m0/s1.

What are the key properties of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 496.41 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87988932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).