tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C35H32Cl3F6N3O6 — CID 140859511

About tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 140859511) has the molecular formula C35H32Cl3F6N3O6 and a molecular weight of 811.00 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 140859511
• Molecular Formula: C35H32Cl3F6N3O6
• Molecular Weight: 811.00 g/mol
• Exact Mass: 809.13
• IUPAC Name: tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1c(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C35H32Cl3F6N3O6/c1-15-26(40)22(14-23(27(15)41)47(30(50)52-32(2,3)4)31(51)53-33(5,6)7)46-28(48)18-13-17(9-10-20(18)36)45-29(49)25-24(34(25,37)38)16-8-11-21(39)19(12-16)35(42,43)44/h8-14,24-25H,1-7H3,(H,45,49)(H,46,48)/t24-,25+/m0/s1
• InChIKey: BUWZTGUKQLJMFU-LOSJGSFVSA-N
• XLogP: 10.54
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.00
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
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-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 140859511) is tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1c(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F.

What is the InChIKey of tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is BUWZTGUKQLJMFU-LOSJGSFVSA-N. The full InChI is InChI=1S/C35H32Cl3F6N3O6/c1-15-26(40)22(14-23(27(15)41)47(30(50)52-32(2,3)4)31(51)53-33(5,6)7)46-28(48)18-13-17(9-10-20(18)36)45-29(49)25-24(34(25,37)38)16-8-11-21(39)19(12-16)35(42,43)44/h8-14,24-25H,1-7H3,(H,45,49)(H,46,48)/t24-,25+/m0/s1.

What are the key properties of tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 811.00 g/mol, XLogP of 10.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 140859511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).