(3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C26H24F3N3O3 — CID 71276343

About (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71276343) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 71276343
• Molecular Formula: C26H24F3N3O3
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.18
• IUPAC Name: (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(OC(F)(F)F)c2)[C@H]1c1cccnc1
• InChI: InChI=1S/C26H24F3N3O3/c1-16(2)15-32-23(17-7-6-12-30-14-17)22(20-10-3-4-11-21(20)25(32)34)24(33)31-18-8-5-9-19(13-18)35-26(27,28)29/h3-14,16,22-23H,15H2,1-2H3,(H,31,33)/t22-,23+/m0/s1
• InChIKey: YUBRKYPPOSUWLM-XZOQPEGZSA-N
• XLogP: 5.56
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 71276343) is (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(OC(F)(F)F)c2)[C@H]1c1cccnc1.

What is the InChIKey of (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is YUBRKYPPOSUWLM-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-16(2)15-32-23(17-7-6-12-30-14-17)22(20-10-3-4-11-21(20)25(32)34)24(33)31-18-8-5-9-19(13-18)35-26(27,28)29/h3-14,16,22-23H,15H2,1-2H3,(H,31,33)/t22-,23+/m0/s1.

What are the key properties of (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71276343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).