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

C29H20ClF5N4O3 — CID 166822137

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

N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822137) has the molecular formula C29H20ClF5N4O3 and a molecular weight of 602.95 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822137
• Molecular Formula: C29H20ClF5N4O3
• Molecular Weight: 602.95 g/mol
• Exact Mass: 602.11
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(C)(O)c1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
• InChI: InChI=1S/C29H20ClF5N4O3/c1-28(2,42)27-36-11-15(12-37-27)13-7-20-23(24(39-26(20)41)19-10-17(31)3-4-21(19)30)22(8-13)38-25(40)14-5-16(29(33,34)35)9-18(32)6-14/h3-12,24,42H,1-2H3,(H,38,40)(H,39,41)
• InChIKey: SDEWHRFHKLOYEE-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.95
LogP ≤ 5	6.41
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-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822137) is N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-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-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(C)(O)c1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1.

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

The InChIKey is SDEWHRFHKLOYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF5N4O3/c1-28(2,42)27-36-11-15(12-37-27)13-7-20-23(24(39-26(20)41)19-10-17(31)3-4-21(19)30)22(8-13)38-25(40)14-5-16(29(33,34)35)9-18(32)6-14/h3-12,24,42H,1-2H3,(H,38,40)(H,39,41).

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

N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 602.95 g/mol, XLogP of 6.41, 5 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-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).