N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H20ClF5N4O3 — CID 176619922

About N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619922) has the molecular formula C27H20ClF5N4O3 and a molecular weight of 578.93 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619922
• Molecular Formula: C27H20ClF5N4O3
• Molecular Weight: 578.93 g/mol
• Exact Mass: 578.11
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC1(C)COC(Nc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)=N1
• InChI: InChI=1S/C27H20ClF5N4O3/c1-26(2)11-40-25(37-26)34-16-9-18-21(22(36-24(18)39)17-8-14(29)3-4-19(17)28)20(10-16)35-23(38)12-5-13(27(31,32)33)7-15(30)6-12/h3-10,22H,11H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)
• InChIKey: HCXSTMKZMWRNQS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619922) is N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC1(C)COC(Nc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)=N1.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is HCXSTMKZMWRNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF5N4O3/c1-26(2)11-40-25(37-26)34-16-9-18-21(22(36-24(18)39)17-8-14(29)3-4-19(17)28)20(10-16)35-23(38)12-5-13(27(31,32)33)7-15(30)6-12/h3-10,22H,11H2,1-2H3,(H,34,37)(H,35,38)(H,36,39).

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 578.93 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).