(E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

C24H26F3NO3 — CID 127032369

About (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 127032369) has the molecular formula C24H26F3NO3 and a molecular weight of 433.47 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 127032369
• Molecular Formula: C24H26F3NO3
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.19
• IUPAC Name: (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
• SMILES: C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C
• InChI: InChI=1S/C24H26F3NO3/c1-14(12-25)13-28-23(18-6-5-17(29)10-16(18)11-24(28,2)3)22-19(26)8-15(9-20(22)27)4-7-21(30)31/h4-10,14,23,29H,11-13H2,1-3H3,(H,30,31)/b7-4+/t14-,23+/m1/s1
• InChIKey: MPTANJOCHVNPOF-YSABXFCNSA-N
• XLogP: 5.10
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 127032369) is (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is MPTANJOCHVNPOF-YSABXFCNSA-N. The full InChI is InChI=1S/C24H26F3NO3/c1-14(12-25)13-28-23(18-6-5-17(29)10-16(18)11-24(28,2)3)22-19(26)8-15(9-20(22)27)4-7-21(30)31/h4-10,14,23,29H,11-13H2,1-3H3,(H,30,31)/b7-4+/t14-,23+/m1/s1.

What are the key properties of (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 433.47 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 127032369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).