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

C31H25Cl3F7N3O4 — CID 140859913

About tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate

tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate (PubChem CID 140859913) has the molecular formula C31H25Cl3F7N3O4 and a molecular weight of 742.90 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate
• PubChem CID: 140859913
• Molecular Formula: C31H25Cl3F7N3O4
• Molecular Weight: 742.90 g/mol
• Exact Mass: 741.08
• IUPAC Name: tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CCF)c1c(F)ccc(NC(=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/C31H25Cl3F7N3O4/c1-29(2,3)48-28(47)44(11-10-35)25-20(37)8-9-21(24(25)38)43-26(45)16-13-15(5-6-18(16)32)42-27(46)23-22(30(23,33)34)14-4-7-19(36)17(12-14)31(39,40)41/h4-9,12-13,22-23H,10-11H2,1-3H3,(H,42,46)(H,43,45)/t22-,23+/m0/s1
• InChIKey: SLEQJWVJHNLWPX-XZOQPEGZSA-N
• XLogP: 9.27
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate?

The IUPAC name of tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate (CID 140859913) is tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCF)c1c(F)ccc(NC(=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-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate?

The InChIKey is SLEQJWVJHNLWPX-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H25Cl3F7N3O4/c1-29(2,3)48-28(47)44(11-10-35)25-20(37)8-9-21(24(25)38)43-26(45)16-13-15(5-6-18(16)32)42-27(46)23-22(30(23,33)34)14-4-7-19(36)17(12-14)31(39,40)41/h4-9,12-13,22-23H,10-11H2,1-3H3,(H,42,46)(H,43,45)/t22-,23+/m0/s1.

What are the key properties of tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate?

tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate has a molecular weight of 742.90 g/mol, XLogP of 9.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 140859913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).