N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide

C27H24F3N3O5 — CID 91110471

About N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide

N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide (PubChem CID 91110471) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
• PubChem CID: 91110471
• Molecular Formula: C27H24F3N3O5
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.17
• IUPAC Name: N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(OCC[C@]23CC[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c2O)cc1
• InChI: InChI=1S/C27H24F3N3O5/c1-15(34)32-17-4-7-19(8-5-17)37-12-11-26-10-9-25(2,38-26)21-22(26)24(36)33(23(21)35)18-6-3-16(14-31)20(13-18)27(28,29)30/h3-8,13,35-36H,9-12H2,1-2H3,(H,32,34)/t25-,26-/m0/s1
• InChIKey: BPYDYVBRZNWMSC-UIOOFZCWSA-N
• XLogP: 5.44
• TPSA: 116.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?

The IUPAC name of N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide (CID 91110471) is N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCC[C@]23CC[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c2O)cc1.

What is the InChIKey of N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?

The InChIKey is BPYDYVBRZNWMSC-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-15(34)32-17-4-7-19(8-5-17)37-12-11-26-10-9-25(2,38-26)21-22(26)24(36)33(23(21)35)18-6-3-16(14-31)20(13-18)27(28,29)30/h3-8,13,35-36H,9-12H2,1-2H3,(H,32,34)/t25-,26-/m0/s1.

What are the key properties of N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?

N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide has a molecular weight of 527.50 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide is sourced from PubChem (CID 91110471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).