tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C35H31Cl3F6N2O6 — CID 160830843

About tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-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-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 160830843) has the molecular formula C35H31Cl3F6N2O6 and a molecular weight of 795.99 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-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-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 160830843
• Molecular Formula: C35H31Cl3F6N2O6
• Molecular Weight: 795.99 g/mol
• Exact Mass: 794.12
• IUPAC Name: tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-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)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C35H31Cl3F6N2O6/c1-32(2,3)51-30(49)46(31(50)52-33(4,5)6)28-23(40)12-8-17(27(28)41)14-24(47)19-15-18(9-10-21(19)36)45-29(48)26-25(34(26,37)38)16-7-11-22(39)20(13-16)35(42,43)44/h7-13,15,25-26H,14H2,1-6H3,(H,45,48)/t25-,26+/m0/s1
• InChIKey: SGTWEOSQTDKONC-IZZNHLLZSA-N
• XLogP: 10.40
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.99
LogP ≤ 5	10.40
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-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-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-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 160830843) is tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-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-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-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-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-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)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is SGTWEOSQTDKONC-IZZNHLLZSA-N. The full InChI is InChI=1S/C35H31Cl3F6N2O6/c1-32(2,3)51-30(49)46(31(50)52-33(4,5)6)28-23(40)12-8-17(27(28)41)14-24(47)19-15-18(9-10-21(19)36)45-29(48)26-25(34(26,37)38)16-7-11-22(39)20(13-16)35(42,43)44/h7-13,15,25-26H,14H2,1-6H3,(H,45,48)/t25-,26+/m0/s1.

What are the key properties of tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-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-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 795.99 g/mol, XLogP of 10.40, 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-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 160830843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).