(3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

C29H22Cl2F3N3O4 — CID 6637152

About (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637152) has the molecular formula C29H22Cl2F3N3O4 and a molecular weight of 604.41 g/mol. Its IUPAC name is (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 6637152
• Molecular Formula: C29H22Cl2F3N3O4
• Molecular Weight: 604.41 g/mol
• Exact Mass: 603.09
• IUPAC Name: (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• SMILES: C=CC1=CC[C@H]2C(=O)N(Nc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1O
• InChI: InChI=1S/C29H22Cl2F3N3O4/c1-3-15-7-12-20-26(39)37(36-25-21(31)13-17(14-35-25)29(32,33)34)27(40)28(20,16-8-10-18(30)11-9-16)23(15)19-5-4-6-22(41-2)24(19)38/h3-11,13-14,20,23,38H,1,12H2,2H3,(H,35,36)/t20-,23+,28+/m0/s1
• InChIKey: IUNNZGFFTBJKNH-QHLUZPDOSA-N
• XLogP: 6.67
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.41
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637152) is (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

What is the SMILES notation for (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The canonical SMILES for (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(Nc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1O.

What is the InChIKey of (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The InChIKey is IUNNZGFFTBJKNH-QHLUZPDOSA-N. The full InChI is InChI=1S/C29H22Cl2F3N3O4/c1-3-15-7-12-20-26(39)37(36-25-21(31)13-17(14-35-25)29(32,33)34)27(40)28(20,16-8-10-18(30)11-9-16)23(15)19-5-4-6-22(41-2)24(19)38/h3-11,13-14,20,23,38H,1,12H2,2H3,(H,35,36)/t20-,23+,28+/m0/s1.

What are the key properties of (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

(3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 604.41 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7R,7aS)-7a-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).