tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate

C29H25ClF5N3O4S — CID 166821753

About tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate

tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate (PubChem CID 166821753) has the molecular formula C29H25ClF5N3O4S and a molecular weight of 642.05 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate
• PubChem CID: 166821753
• Molecular Formula: C29H25ClF5N3O4S
• Molecular Weight: 642.05 g/mol
• Exact Mass: 641.12
• IUPAC Name: tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCSc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C29H25ClF5N3O4S/c1-28(2,3)42-27(41)36-6-7-43-18-12-20-23(24(38-26(20)40)19-11-16(31)4-5-21(19)30)22(13-18)37-25(39)14-8-15(29(33,34)35)10-17(32)9-14/h4-5,8-13,24H,6-7H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)
• InChIKey: PKMXAZGASFYLPI-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.05
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate (CID 166821753) is tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.

What is the InChIKey of tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate?

The InChIKey is PKMXAZGASFYLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF5N3O4S/c1-28(2,3)42-27(41)36-6-7-43-18-12-20-23(24(38-26(20)40)19-11-16(31)4-5-21(19)30)22(13-18)37-25(39)14-8-15(29(33,34)35)10-17(32)9-14/h4-5,8-13,24H,6-7H2,1-3H3,(H,36,41)(H,37,39)(H,38,40).

What are the key properties of tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate?

tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate has a molecular weight of 642.05 g/mol, XLogP of 7.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 166821753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).