tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate

C31H25ClF7N3O5 — CID 170750947

About tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate

tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 170750947) has the molecular formula C31H25ClF7N3O5 and a molecular weight of 688.00 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate
• PubChem CID: 170750947
• Molecular Formula: C31H25ClF7N3O5
• Molecular Weight: 688.00 g/mol
• Exact Mass: 687.14
• IUPAC Name: tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate
• SMILES: COc1c(CN(CC(F)F)C(=O)OC(C)(C)C)cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c(C(=O)c2cc(F)ccc2Cl)c1C#N
• InChI: InChI=1S/C31H25ClF7N3O5/c1-30(2,3)47-29(45)42(14-24(35)36)13-16-9-23(41-28(44)15-7-17(31(37,38)39)10-19(34)8-15)25(21(12-40)27(16)46-4)26(43)20-11-18(33)5-6-22(20)32/h5-11,24H,13-14H2,1-4H3,(H,41,44)
• InChIKey: CPCWNDPJGWQENY-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.00
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate?

The IUPAC name of tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate (CID 170750947) is tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate?

The canonical SMILES for tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate is COc1c(CN(CC(F)F)C(=O)OC(C)(C)C)cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c(C(=O)c2cc(F)ccc2Cl)c1C#N.

What is the InChIKey of tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate?

The InChIKey is CPCWNDPJGWQENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF7N3O5/c1-30(2,3)47-29(45)42(14-24(35)36)13-16-9-23(41-28(44)15-7-17(31(37,38)39)10-19(34)8-15)25(21(12-40)27(16)46-4)26(43)20-11-18(33)5-6-22(20)32/h5-11,24H,13-14H2,1-4H3,(H,41,44).

What are the key properties of tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate?

tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 688.00 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 170750947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).