tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C34H41Cl2F3N4O4 — CID 66671513

About tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 66671513) has the molecular formula C34H41Cl2F3N4O4 and a molecular weight of 697.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 66671513
• Molecular Formula: C34H41Cl2F3N4O4
• Molecular Weight: 697.63 g/mol
• Exact Mass: 696.25
• IUPAC Name: tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(C(=O)N5CCN(CC(F)(F)F)CC5)cc4)cc3Cl)C2=O)CC1
• InChI: InChI=1S/C34H41Cl2F3N4O4/c1-33(2,3)47-32(46)42-11-9-26(10-12-42)43-13-8-24(31(43)45)18-27-28(35)19-25(20-29(27)36)22-4-6-23(7-5-22)30(44)41-16-14-40(15-17-41)21-34(37,38)39/h4-7,19-20,24,26H,8-18,21H2,1-3H3
• InChIKey: WGCDOPPWGQCQLZ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.63
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 66671513) is tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(C(=O)N5CCN(CC(F)(F)F)CC5)cc4)cc3Cl)C2=O)CC1.

What is the InChIKey of tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?

The InChIKey is WGCDOPPWGQCQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2F3N4O4/c1-33(2,3)47-32(46)42-11-9-26(10-12-42)43-13-8-24(31(43)45)18-27-28(35)19-25(20-29(27)36)22-4-6-23(7-5-22)30(44)41-16-14-40(15-17-41)21-34(37,38)39/h4-7,19-20,24,26H,8-18,21H2,1-3H3.

What are the key properties of tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 697.63 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66671513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).