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

C27H19ClF7N3O2 — CID 176619769

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619769) has the molecular formula C27H19ClF7N3O2 and a molecular weight of 585.91 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619769
• Molecular Formula: C27H19ClF7N3O2
• Molecular Weight: 585.91 g/mol
• Exact Mass: 585.11
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(CN2CCC(F)(F)C2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H19ClF7N3O2/c28-20-2-1-16(29)10-18(20)23-22-19(25(40)37-23)5-13(11-38-4-3-26(31,32)12-38)6-21(22)36-24(39)14-7-15(27(33,34)35)9-17(30)8-14/h1-2,5-10,23H,3-4,11-12H2,(H,36,39)(H,37,40)
• InChIKey: HXCUFOQZDZCDPM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.91
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619769) is N-[3-(2-chloro-5-fluorophenyl)-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(CN2CCC(F)(F)C2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is HXCUFOQZDZCDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF7N3O2/c28-20-2-1-16(29)10-18(20)23-22-19(25(40)37-23)5-13(11-38-4-3-26(31,32)12-38)6-21(22)36-24(39)14-7-15(27(33,34)35)9-17(30)8-14/h1-2,5-10,23H,3-4,11-12H2,(H,36,39)(H,37,40).

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 585.91 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).