N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide

C32H22F5N3O5 — CID 58745867

IUPACN-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide
SMILESCC12C[C@@H](N(C(=O)c3ccc(F)cc3)C(=O)c3ccc(F)cc3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C32H22F5N3O5/c1-30-14-23(40(26(41)16-3-8-19(33)9-4-16)27(42)17-5-10-20(34)11-6-17)31(2,45-30)25-24(30)28(43)39(29(25)44)21-12-7-18(15-38)22(13-21)32(35,36)37/h3-13,23-25H,14H2,1-2H3/t23-,24-,25+,30?,31?/m1/s1
InChIKeyPUSRONFRLVYGEI-HBYIFTGOSA-N
MW623.53 g/mol
LogP5.26
Rot. Bonds4

About N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide

N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide (PubChem CID 58745867) has the molecular formula C32H22F5N3O5 and a molecular weight of 623.53 g/mol. Its IUPAC name is N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide.

Molecular Properties

Compound NameN-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide
PubChem CID58745867
Molecular FormulaC32H22F5N3O5
Molecular Weight623.53 g/mol
Exact Mass623.15
IUPAC NameN-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide
SMILESCC12C[C@@H](N(C(=O)c3ccc(F)cc3)C(=O)c3ccc(F)cc3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C32H22F5N3O5/c1-30-14-23(40(26(41)16-3-8-19(33)9-4-16)27(42)17-5-10-20(34)11-6-17)31(2,45-30)25-24(30)28(43)39(29(25)44)21-12-7-18(15-38)22(13-21)32(35,36)37/h3-13,23-25H,14H2,1-2H3/t23-,24-,25+,30?,31?/m1/s1
InChIKeyPUSRONFRLVYGEI-HBYIFTGOSA-N
XLogP5.26
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide with MolForge

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Related Compounds

4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid
CID 70917585
[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamic acid
CID 170157685
[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-(4-fluorophenyl)carbamate
CID 68542634
[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] acetate
CID 23394944
4-[(3aS,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69222377
4-[(3aR,4R,5S,7R,7aS)-4,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58745937
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
ethyl N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 10310509

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide?
The IUPAC name of N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide (CID 58745867) is N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide.
What is the SMILES notation for N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide?
The canonical SMILES for N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide is CC12C[C@@H](N(C(=O)c3ccc(F)cc3)C(=O)c3ccc(F)cc3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide?
The InChIKey is PUSRONFRLVYGEI-HBYIFTGOSA-N. The full InChI is InChI=1S/C32H22F5N3O5/c1-30-14-23(40(26(41)16-3-8-19(33)9-4-16)27(42)17-5-10-20(34)11-6-17)31(2,45-30)25-24(30)28(43)39(29(25)44)21-12-7-18(15-38)22(13-21)32(35,36)37/h3-13,23-25H,14H2,1-2H3/t23-,24-,25+,30?,31?/m1/s1.
What are the key properties of N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide?
N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide has a molecular weight of 623.53 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide is sourced from PubChem (CID 58745867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).