N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H18ClF5N4O3 — CID 166822857

About N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822857) has the molecular formula C27H18ClF5N4O3 and a molecular weight of 576.91 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822857
• Molecular Formula: C27H18ClF5N4O3
• Molecular Weight: 576.91 g/mol
• Exact Mass: 576.10
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(NC2=NCC3(CC3)O2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H18ClF5N4O3/c28-19-2-1-14(29)8-17(19)22-21-18(24(39)37-22)9-16(35-25-34-11-26(40-25)3-4-26)10-20(21)36-23(38)12-5-13(27(31,32)33)7-15(30)6-12/h1-2,5-10,22H,3-4,11H2,(H,34,35)(H,36,38)(H,37,39)
• InChIKey: GKVBFXAAMAQHFP-UHFFFAOYSA-N
• XLogP: 6.05
• 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	576.91
LogP ≤ 5	6.05
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-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822857) is N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-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-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(NC2=NCC3(CC3)O2)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-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is GKVBFXAAMAQHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF5N4O3/c28-19-2-1-14(29)8-17(19)22-21-18(24(39)37-22)9-16(35-25-34-11-26(40-25)3-4-26)10-20(21)36-23(38)12-5-13(27(31,32)33)7-15(30)6-12/h1-2,5-10,22H,3-4,11H2,(H,34,35)(H,36,38)(H,37,39).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 576.91 g/mol, XLogP of 6.05, 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-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).