4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C27H25F3N4O4 — CID 70917542

IUPAC4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCN1N=C(OCC[C@@]23CC[C@@](C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@H]23)CC1C(F)(F)F
InChIInChI=1S/C27H25F3N4O4/c1-25-9-10-26(38-25,11-12-37-20-13-19(27(28,29)30)33(2)32-20)22-21(25)23(35)34(24(22)36)18-8-7-15(14-31)16-5-3-4-6-17(16)18/h3-8,19,21-22H,9-13H2,1-2H3/t19?,21-,22+,25-,26-/m1/s1
InChIKeyYKKARXFGOLCCBN-USQHEWCXSA-N
MW526.52 g/mol
LogP4.13
Rot. Bonds4

About 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 70917542) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID70917542
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Name4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCN1N=C(OCC[C@@]23CC[C@@](C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@H]23)CC1C(F)(F)F
InChIInChI=1S/C27H25F3N4O4/c1-25-9-10-26(38-25,11-12-37-20-13-19(27(28,29)30)33(2)32-20)22-21(25)23(35)34(24(22)36)18-8-7-15(14-31)16-5-3-4-6-17(16)18/h3-8,19,21-22H,9-13H2,1-2H3/t19?,21-,22+,25-,26-/m1/s1
InChIKeyYKKARXFGOLCCBN-USQHEWCXSA-N
XLogP4.13
TPSA95.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 70917542) is 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CN1N=C(OCC[C@@]23CC[C@@](C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@H]23)CC1C(F)(F)F.
What is the InChIKey of 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is YKKARXFGOLCCBN-USQHEWCXSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-25-9-10-26(38-25,11-12-37-20-13-19(27(28,29)30)33(2)32-20)22-21(25)23(35)34(24(22)36)18-8-7-15(14-31)16-5-3-4-6-17(16)18/h3-8,19,21-22H,9-13H2,1-2H3/t19?,21-,22+,25-,26-/m1/s1.
What are the key properties of 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 526.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,7R,7aR)-4-methyl-7-[2-[[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 70917542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).