tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C35H32Cl3F5N2O6 — CID 152865649

About tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 152865649) has the molecular formula C35H32Cl3F5N2O6 and a molecular weight of 778.00 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 152865649
• Molecular Formula: C35H32Cl3F5N2O6
• Molecular Weight: 778.00 g/mol
• Exact Mass: 776.12
• IUPAC Name: tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(F)ccc(CC(=O)c2cc(NC(=O)C3C(c4cccc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C35H32Cl3F5N2O6/c1-32(2,3)50-30(48)45(31(49)51-33(4,5)6)28-23(39)13-10-18(27(28)40)15-24(46)21-16-20(11-12-22(21)36)44-29(47)26-25(34(26,37)38)17-8-7-9-19(14-17)35(41,42)43/h7-14,16,25-26H,15H2,1-6H3,(H,44,47)
• InChIKey: TYKIXACYGCZFCE-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.00
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 152865649) is tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(F)ccc(CC(=O)c2cc(NC(=O)C3C(c4cccc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is TYKIXACYGCZFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl3F5N2O6/c1-32(2,3)50-30(48)45(31(49)51-33(4,5)6)28-23(39)13-10-18(27(28)40)15-24(46)21-16-20(11-12-22(21)36)44-29(47)26-25(34(26,37)38)17-8-7-9-19(14-17)35(41,42)43/h7-14,16,25-26H,15H2,1-6H3,(H,44,47).

What are the key properties of tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 778.00 g/mol, XLogP of 10.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 152865649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).