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

C27H20ClF5N2O3 — CID 176619053

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(3-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619053) has the molecular formula C27H20ClF5N2O3 and a molecular weight of 550.91 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[(3-methyloxetan-3-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-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619053
• Molecular Formula: C27H20ClF5N2O3
• Molecular Weight: 550.91 g/mol
• Exact Mass: 550.11
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(3-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC1(Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)COC1
• InChI: InChI=1S/C27H20ClF5N2O3/c1-26(11-38-12-26)10-13-4-19-22(23(35-25(19)37)18-9-16(29)2-3-20(18)28)21(5-13)34-24(36)14-6-15(27(31,32)33)8-17(30)7-14/h2-9,23H,10-12H2,1H3,(H,34,36)(H,35,37)
• InChIKey: NTPWBQHMYWQBFV-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.91
LogP ≤ 5	6.30
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-methyloxetan-3-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-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619053) is N-[3-(2-chloro-5-fluorophenyl)-6-[(3-methyloxetan-3-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-methyloxetan-3-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-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC1(Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)COC1.

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

The InChIKey is NTPWBQHMYWQBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF5N2O3/c1-26(11-38-12-26)10-13-4-19-22(23(35-25(19)37)18-9-16(29)2-3-20(18)28)21(5-13)34-24(36)14-6-15(27(31,32)33)8-17(30)7-14/h2-9,23H,10-12H2,1H3,(H,34,36)(H,35,37).

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(3-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 550.91 g/mol, XLogP of 6.30, 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-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).