5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione

C41H23F12N2O5P — CID 20621902

IUPAC5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1cccc(P(=O)(c2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C41H23F12N2O5P/c1-20-5-3-7-26(13-20)61(60,28-15-23(38(42,43)44)14-24(16-28)39(45,46)47)27-8-4-6-25(19-27)55-35(58)30-12-10-22(18-32(30)36(55)59)37(40(48,49)50,41(51,52)53)21-9-11-29-31(17-21)34(57)54(2)33(29)56/h3-19H,1-2H3
InChIKeyVIGLGOMQPVEQIG-UHFFFAOYSA-N
MW882.59 g/mol
LogP9.11
Rot. Bonds6

About 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione

5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 20621902) has the molecular formula C41H23F12N2O5P and a molecular weight of 882.59 g/mol. Its IUPAC name is 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID20621902
Molecular FormulaC41H23F12N2O5P
Molecular Weight882.59 g/mol
Exact Mass882.12
IUPAC Name5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1cccc(P(=O)(c2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C41H23F12N2O5P/c1-20-5-3-7-26(13-20)61(60,28-15-23(38(42,43)44)14-24(16-28)39(45,46)47)27-8-4-6-25(19-27)55-35(58)30-12-10-22(18-32(30)36(55)59)37(40(48,49)50,41(51,52)53)21-9-11-29-31(17-21)34(57)54(2)33(29)56/h3-19H,1-2H3
InChIKeyVIGLGOMQPVEQIG-UHFFFAOYSA-N
XLogP9.11
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.59
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 20621902) is 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is Cc1cccc(P(=O)(c2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is VIGLGOMQPVEQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23F12N2O5P/c1-20-5-3-7-26(13-20)61(60,28-15-23(38(42,43)44)14-24(16-28)39(45,46)47)27-8-4-6-25(19-27)55-35(58)30-12-10-22(18-32(30)36(55)59)37(40(48,49)50,41(51,52)53)21-9-11-29-31(17-21)34(57)54(2)33(29)56/h3-19H,1-2H3.
What are the key properties of 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 882.59 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[3-[[3,5-bis(trifluoromethyl)phenyl]-(3-methylphenyl)phosphoryl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20621902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).