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

C26H17ClF5N3O3 — CID 166821812

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

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821812) has the molecular formula C26H17ClF5N3O3 and a molecular weight of 549.88 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821812
• Molecular Formula: C26H17ClF5N3O3
• Molecular Weight: 549.88 g/mol
• Exact Mass: 549.09
• IUPAC Name: N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: C[C@@](O)(CC#N)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@H]2c1cc(F)ccc1Cl
• InChI: InChI=1S/C26H17ClF5N3O3/c1-25(38,4-5-33)13-9-18-21(22(35-24(18)37)17-11-15(28)2-3-19(17)27)20(10-13)34-23(36)12-6-14(26(30,31)32)8-16(29)7-12/h2-3,6-11,22,38H,4H2,1H3,(H,34,36)(H,35,37)/t22-,25+/m0/s1
• InChIKey: GZCVLEUURWDVMO-WIOPSUGQSA-N
• XLogP: 5.84
• TPSA: 102.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.88
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821812) is N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-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-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is C[C@@](O)(CC#N)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@H]2c1cc(F)ccc1Cl.

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

The InChIKey is GZCVLEUURWDVMO-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H17ClF5N3O3/c1-25(38,4-5-33)13-9-18-21(22(35-24(18)37)17-11-15(28)2-3-19(17)27)20(10-13)34-23(36)12-6-14(26(30,31)32)8-16(29)7-12/h2-3,6-11,22,38H,4H2,1H3,(H,34,36)(H,35,37)/t22-,25+/m0/s1.

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

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 549.88 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).