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

C28H22F3N3O5 — CID 91000700

IUPAC4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12O[C@@](CCOc3ccc(C(F)(F)F)cn3)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C28H22F3N3O5/c1-26-20(35)12-27(39-26,10-11-38-21-9-7-16(14-33-21)28(29,30)31)23-22(26)24(36)34(25(23)37)19-8-6-15(13-32)17-4-2-3-5-18(17)19/h2-9,14,20,35-37H,10-12H2,1H3/t20-,26-,27+/m1/s1
InChIKeyPXBNTYVQEAKGQI-UIFDUCBYSA-N
MW537.49 g/mol
LogP5.00
Rot. Bonds5

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

4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 91000700) has the molecular formula C28H22F3N3O5 and a molecular weight of 537.49 g/mol. Its IUPAC name is 4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID91000700
Molecular FormulaC28H22F3N3O5
Molecular Weight537.49 g/mol
Exact Mass537.15
IUPAC Name4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12O[C@@](CCOc3ccc(C(F)(F)F)cn3)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C28H22F3N3O5/c1-26-20(35)12-27(39-26,10-11-38-21-9-7-16(14-33-21)28(29,30)31)23-22(26)24(36)34(25(23)37)19-8-6-15(13-32)17-4-2-3-5-18(17)19/h2-9,14,20,35-37H,10-12H2,1H3/t20-,26-,27+/m1/s1
InChIKeyPXBNTYVQEAKGQI-UIFDUCBYSA-N
XLogP5.00
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 91000700) is 4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@@]12O[C@@](CCOc3ccc(C(F)(F)F)cn3)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is PXBNTYVQEAKGQI-UIFDUCBYSA-N. The full InChI is InChI=1S/C28H22F3N3O5/c1-26-20(35)12-27(39-26,10-11-38-21-9-7-16(14-33-21)28(29,30)31)23-22(26)24(36)34(25(23)37)19-8-6-15(13-32)17-4-2-3-5-18(17)19/h2-9,14,20,35-37H,10-12H2,1H3/t20-,26-,27+/m1/s1.
What are the key properties of 4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 537.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91000700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).