(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

C24H14ClF6N3O3 — CID 176619205

About (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (PubChem CID 176619205) has the molecular formula C24H14ClF6N3O3 and a molecular weight of 541.84 g/mol. Its IUPAC name is (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• PubChem CID: 176619205
• Molecular Formula: C24H14ClF6N3O3
• Molecular Weight: 541.84 g/mol
• Exact Mass: 541.06
• IUPAC Name: (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• SMILES: O=C1N[C@H](c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@@](O)(C(F)(F)F)c4cc(F)ccc43)cc(F)cc21
• InChI: InChI=1S/C24H14ClF6N3O3/c25-16-3-1-10(26)5-13(16)20-19-14(21(35)33-20)6-12(28)8-17(19)32-22(36)34-9-23(37,24(29,30)31)15-7-11(27)2-4-18(15)34/h1-8,20,37H,9H2,(H,32,36)(H,33,35)/t20-,23+/m1/s1
• InChIKey: MJOLYLALPIHRNO-OFNKIYASSA-N
• XLogP: 5.39
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.84
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The IUPAC name of (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (CID 176619205) is (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

What is the SMILES notation for (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The canonical SMILES for (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is O=C1N[C@H](c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@@](O)(C(F)(F)F)c4cc(F)ccc43)cc(F)cc21.

What is the InChIKey of (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The InChIKey is MJOLYLALPIHRNO-OFNKIYASSA-N. The full InChI is InChI=1S/C24H14ClF6N3O3/c25-16-3-1-10(26)5-13(16)20-19-14(21(35)33-20)6-12(28)8-17(19)32-22(36)34-9-23(37,24(29,30)31)15-7-11(27)2-4-18(15)34/h1-8,20,37H,9H2,(H,32,36)(H,33,35)/t20-,23+/m1/s1.

What are the key properties of (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide has a molecular weight of 541.84 g/mol, XLogP of 5.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is sourced from PubChem (CID 176619205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).