4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C24H19ClF3N3O4 — CID 90699681

IUPAC4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C[C@@H](COc3ccc(Cl)cn3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C24H19ClF3N3O4/c1-22-8-13(11-34-17-6-4-14(25)10-30-17)23(2,35-22)19-18(22)20(32)31(21(19)33)15-5-3-12(9-29)16(7-15)24(26,27)28/h3-7,10,13,32-33H,8,11H2,1-2H3/t13-,22+,23-/m0/s1
InChIKeyJVNLAFSUDNFAFZ-RMNNGRMQSA-N
MW505.88 g/mol
LogP5.39
Rot. Bonds4

About 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90699681) has the molecular formula C24H19ClF3N3O4 and a molecular weight of 505.88 g/mol. Its IUPAC name is 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90699681
Molecular FormulaC24H19ClF3N3O4
Molecular Weight505.88 g/mol
Exact Mass505.10
IUPAC Name4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C[C@@H](COc3ccc(Cl)cn3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C24H19ClF3N3O4/c1-22-8-13(11-34-17-6-4-14(25)10-30-17)23(2,35-22)19-18(22)20(32)31(21(19)33)15-5-3-12(9-29)16(7-15)24(26,27)28/h3-7,10,13,32-33H,8,11H2,1-2H3/t13-,22+,23-/m0/s1
InChIKeyJVNLAFSUDNFAFZ-RMNNGRMQSA-N
XLogP5.39
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90699681) is 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12C[C@@H](COc3ccc(Cl)cn3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JVNLAFSUDNFAFZ-RMNNGRMQSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4/c1-22-8-13(11-34-17-6-4-14(25)10-30-17)23(2,35-22)19-18(22)20(32)31(21(19)33)15-5-3-12(9-29)16(7-15)24(26,27)28/h3-7,10,13,32-33H,8,11H2,1-2H3/t13-,22+,23-/m0/s1.
What are the key properties of 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 505.88 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90699681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).