(1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate

C25H27F3N4O5 — CID 90707668

About (1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate

(1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate (PubChem CID 90707668) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
• PubChem CID: 90707668
• Molecular Formula: C25H27F3N4O5
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.19
• IUPAC Name: (1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
• SMILES: CN1CCC(OC(=O)N[C@@H]2C[C@]3(C)O[C@@]2(C)c2c3c(O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c2O)CC1
• InChI: InChI=1S/C25H27F3N4O5/c1-23-11-17(30-22(35)36-15-6-8-31(3)9-7-15)24(2,37-23)19-18(23)20(33)32(21(19)34)14-5-4-13(12-29)16(10-14)25(26,27)28/h4-5,10,15,17,33-34H,6-9,11H2,1-3H3,(H,30,35)/t17-,23+,24-/m1/s1
• InChIKey: FSLOXGAASHXHIL-GAZXMLTASA-N
• XLogP: 3.83
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate (CID 90707668) is (1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate.

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

The canonical SMILES for (1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate is CN1CCC(OC(=O)N[C@@H]2C[C@]3(C)O[C@@]2(C)c2c3c(O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c2O)CC1.

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

The InChIKey is FSLOXGAASHXHIL-GAZXMLTASA-N. The full InChI is InChI=1S/C25H27F3N4O5/c1-23-11-17(30-22(35)36-15-6-8-31(3)9-7-15)24(2,37-23)19-18(23)20(33)32(21(19)34)14-5-4-13(12-29)16(10-14)25(26,27)28/h4-5,10,15,17,33-34H,6-9,11H2,1-3H3,(H,30,35)/t17-,23+,24-/m1/s1.

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

(1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate has a molecular weight of 520.51 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate is sourced from PubChem (CID 90707668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).