(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide

C24H15ClF5N3O3 — CID 176619443

About (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide

(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide (PubChem CID 176619443) has the molecular formula C24H15ClF5N3O3 and a molecular weight of 525.86 g/mol. Its IUPAC name is (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide
• PubChem CID: 176619443
• Molecular Formula: C24H15ClF5N3O3
• Molecular Weight: 525.86 g/mol
• Exact Mass: 525.08
• IUPAC Name: (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide
• SMILES: [2H]C1([2H])N(C(=O)Nc2cccc3c2[C@H](c2cc(F)ccc2Cl)NC3=O)c2ccc(F)cc2[C@@]1(O)C(F)(F)F
• InChI: InChI=1S/C24H15ClF5N3O3/c25-16-6-4-11(26)8-14(16)20-19-13(21(34)32-20)2-1-3-17(19)31-22(35)33-10-23(36,24(28,29)30)15-9-12(27)5-7-18(15)33/h1-9,20,36H,10H2,(H,31,35)(H,32,34)/t20-,23+/m0/s1/i10D2
• InChIKey: KPMMZJZIBOCYIT-OCDBXUHRSA-N
• XLogP: 5.25
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.86
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide?

The IUPAC name of (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide (CID 176619443) is (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide.

What is the SMILES notation for (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide?

The canonical SMILES for (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide is [2H]C1([2H])N(C(=O)Nc2cccc3c2[C@H](c2cc(F)ccc2Cl)NC3=O)c2ccc(F)cc2[C@@]1(O)C(F)(F)F.

What is the InChIKey of (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide?

The InChIKey is KPMMZJZIBOCYIT-OCDBXUHRSA-N. The full InChI is InChI=1S/C24H15ClF5N3O3/c25-16-6-4-11(26)8-14(16)20-19-13(21(34)32-20)2-1-3-17(19)31-22(35)33-10-23(36,24(28,29)30)15-9-12(27)5-7-18(15)33/h1-9,20,36H,10H2,(H,31,35)(H,32,34)/t20-,23+/m0/s1/i10D2.

What are the key properties of (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide?

(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide has a molecular weight of 525.86 g/mol, XLogP of 5.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide is sourced from PubChem (CID 176619443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).