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

C22H22F3N3O5 — CID 90696755

IUPACpropyl N-[(4S,5S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
SMILESCCCOC(=O)N[C@H]1C[C@]2(C)O[C@@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C22H22F3N3O5/c1-4-7-32-19(31)27-14-9-20(2)15-16(21(14,3)33-20)18(30)28(17(15)29)12-6-5-11(10-26)13(8-12)22(23,24)25/h5-6,8,14,29-30H,4,7,9H2,1-3H3,(H,27,31)/t14-,20-,21+/m0/s1
InChIKeySZKMXVYHJVKSDW-SZFUDVHCSA-N
MW465.43 g/mol
LogP4.15
Rot. Bonds4

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

propyl N-[(4S,5S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate (PubChem CID 90696755) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is propyl N-[(4S,5S,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 Namepropyl N-[(4S,5S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
PubChem CID90696755
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Namepropyl N-[(4S,5S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
SMILESCCCOC(=O)N[C@H]1C[C@]2(C)O[C@@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C22H22F3N3O5/c1-4-7-32-19(31)27-14-9-20(2)15-16(21(14,3)33-20)18(30)28(17(15)29)12-6-5-11(10-26)13(8-12)22(23,24)25/h5-6,8,14,29-30H,4,7,9H2,1-3H3,(H,27,31)/t14-,20-,21+/m0/s1
InChIKeySZKMXVYHJVKSDW-SZFUDVHCSA-N
XLogP4.15
TPSA116.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]propanamide
CID 90686942
[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate
CID 90700293
(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
[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate
CID 90710096
1-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-3-phenylurea
CID 90714621
pyridin-4-ylmethyl 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 90719533
4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90722459
2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90731091
(4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
CID 90732188
4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90755730
4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90757993
4-[(5R)-1,3-dihydroxy-5-isocyano-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90769048

Frequently Asked Questions

What is the IUPAC name of propyl N-[(4S,5S,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 propyl N-[(4S,5S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate (CID 90696755) is propyl N-[(4S,5S,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 propyl N-[(4S,5S,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 propyl N-[(4S,5S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate is CCCOC(=O)N[C@H]1C[C@]2(C)O[C@@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of propyl N-[(4S,5S,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 SZKMXVYHJVKSDW-SZFUDVHCSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-4-7-32-19(31)27-14-9-20(2)15-16(21(14,3)33-20)18(30)28(17(15)29)12-6-5-11(10-26)13(8-12)22(23,24)25/h5-6,8,14,29-30H,4,7,9H2,1-3H3,(H,27,31)/t14-,20-,21+/m0/s1.
What are the key properties of propyl N-[(4S,5S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate?
propyl N-[(4S,5S,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 465.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[(4S,5S,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 90696755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).