tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate

C25H26BrClF6N2O2 — CID 88578684

About tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate (PubChem CID 88578684) has the molecular formula C25H26BrClF6N2O2 and a molecular weight of 615.84 g/mol. Its IUPAC name is tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate
• PubChem CID: 88578684
• Molecular Formula: C25H26BrClF6N2O2
• Molecular Weight: 615.84 g/mol
• Exact Mass: 614.08
• IUPAC Name: tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate
• SMILES: Cc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CNC(c3ccc(CNC(=O)OC(C)(C)C)c(Br)c3)C2Cl)c1
• InChI: InChI=1S/C25H26BrClF6N2O2/c1-13-7-16(10-17(8-13)24(28,29)30)23(25(31,32)33)12-35-19(20(23)27)14-5-6-15(18(26)9-14)11-34-21(36)37-22(2,3)4/h5-10,19-20,35H,11-12H2,1-4H3,(H,34,36)
• InChIKey: ROZUJGLCIFAMDR-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.84
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate (CID 88578684) is tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate is Cc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CNC(c3ccc(CNC(=O)OC(C)(C)C)c(Br)c3)C2Cl)c1.

What is the InChIKey of tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate?

The InChIKey is ROZUJGLCIFAMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClF6N2O2/c1-13-7-16(10-17(8-13)24(28,29)30)23(25(31,32)33)12-35-19(20(23)27)14-5-6-15(18(26)9-14)11-34-21(36)37-22(2,3)4/h5-10,19-20,35H,11-12H2,1-4H3,(H,34,36).

What are the key properties of tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate?

tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate has a molecular weight of 615.84 g/mol, XLogP of 7.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 88578684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).