N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C30H17ClF5N3O4S — CID 176620235

About N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176620235) has the molecular formula C30H17ClF5N3O4S and a molecular weight of 645.99 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176620235
• Molecular Formula: C30H17ClF5N3O4S
• Molecular Weight: 645.99 g/mol
• Exact Mass: 645.05
• IUPAC Name: N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: N#Cc1cccc(S(=O)(=O)Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)N[C@H]3c2cc(F)ccc2Cl)c1
• InChI: InChI=1S/C30H17ClF5N3O4S/c31-24-5-4-19(32)12-22(24)27-26-23(29(41)39-27)7-16(14-44(42,43)21-3-1-2-15(6-21)13-37)8-25(26)38-28(40)17-9-18(30(34,35)36)11-20(33)10-17/h1-12,27H,14H2,(H,38,40)(H,39,41)/t27-/m0/s1
• InChIKey: INCHULNSHVOGKE-MHZLTWQESA-N
• XLogP: 6.57
• TPSA: 116.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.99
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176620235) is N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#Cc1cccc(S(=O)(=O)Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)N[C@H]3c2cc(F)ccc2Cl)c1.

What is the InChIKey of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is INCHULNSHVOGKE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H17ClF5N3O4S/c31-24-5-4-19(32)12-22(24)27-26-23(29(41)39-27)7-16(14-44(42,43)21-3-1-2-15(6-21)13-37)8-25(26)38-28(40)17-9-18(30(34,35)36)11-20(33)10-17/h1-12,27H,14H2,(H,38,40)(H,39,41)/t27-/m0/s1.

What are the key properties of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 645.99 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176620235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).