4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C24H19ClF3N3O5 — CID 90901413

IUPAC4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12OC(CCOc3ccc(Cl)cn3)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C24H19ClF3N3O5/c1-22-16(32)9-23(36-22,6-7-35-17-5-3-13(25)11-30-17)19-18(22)20(33)31(21(19)34)14-4-2-12(10-29)15(8-14)24(26,27)28/h2-5,8,11,16,32-34H,6-7,9H2,1H3/t16-,22?,23?/m0/s1
InChIKeySGHQJMYBVIBBBI-BPURVQTLSA-N
MW521.88 g/mol
LogP4.50
Rot. Bonds5

About 4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90901413) has the molecular formula C24H19ClF3N3O5 and a molecular weight of 521.88 g/mol. Its IUPAC name is 4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90901413
Molecular FormulaC24H19ClF3N3O5
Molecular Weight521.88 g/mol
Exact Mass521.10
IUPAC Name4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12OC(CCOc3ccc(Cl)cn3)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C24H19ClF3N3O5/c1-22-16(32)9-23(36-22,6-7-35-17-5-3-13(25)11-30-17)19-18(22)20(33)31(21(19)34)14-4-2-12(10-29)15(8-14)24(26,27)28/h2-5,8,11,16,32-34H,6-7,9H2,1H3/t16-,22?,23?/m0/s1
InChIKeySGHQJMYBVIBBBI-BPURVQTLSA-N
XLogP4.50
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.88
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-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-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90901413) is 4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12OC(CCOc3ccc(Cl)cn3)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SGHQJMYBVIBBBI-BPURVQTLSA-N. The full InChI is InChI=1S/C24H19ClF3N3O5/c1-22-16(32)9-23(36-22,6-7-35-17-5-3-13(25)11-30-17)19-18(22)20(33)31(21(19)34)14-4-2-12(10-29)15(8-14)24(26,27)28/h2-5,8,11,16,32-34H,6-7,9H2,1H3/t16-,22?,23?/m0/s1.
What are the key properties of 4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 521.88 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90901413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).