N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide

C35H47F2N3O2 — CID 142950904

About N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide

N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide (PubChem CID 142950904) has the molecular formula C35H47F2N3O2 and a molecular weight of 579.78 g/mol. Its IUPAC name is N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide
• PubChem CID: 142950904
• Molecular Formula: C35H47F2N3O2
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.36
• IUPAC Name: N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide
• SMILES: CC(=O)N(C(C)C)C1Cc2cc(C)c(C)cc2C12CCN(C(=O)C1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F)CC2
• InChI: InChI=1S/C35H47F2N3O2/c1-21(2)40(24(5)41)32-17-25-15-22(3)23(4)16-30(25)35(32)11-13-38(14-12-35)33(42)29-20-39(34(6,7)8)19-28(29)27-10-9-26(36)18-31(27)37/h9-10,15-16,18,21,28-29,32H,11-14,17,19-20H2,1-8H3/t28-,29?,32?/m0/s1
• InChIKey: VCAMGOWMSDGGOV-SLIGCLJVSA-N
• XLogP: 6.14
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide?

The IUPAC name of N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide (CID 142950904) is N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide?

The canonical SMILES for N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide is CC(=O)N(C(C)C)C1Cc2cc(C)c(C)cc2C12CCN(C(=O)C1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F)CC2.

What is the InChIKey of N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide?

The InChIKey is VCAMGOWMSDGGOV-SLIGCLJVSA-N. The full InChI is InChI=1S/C35H47F2N3O2/c1-21(2)40(24(5)41)32-17-25-15-22(3)23(4)16-30(25)35(32)11-13-38(14-12-35)33(42)29-20-39(34(6,7)8)19-28(29)27-10-9-26(36)18-31(27)37/h9-10,15-16,18,21,28-29,32H,11-14,17,19-20H2,1-8H3/t28-,29?,32?/m0/s1.

What are the key properties of N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide?

N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide has a molecular weight of 579.78 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 142950904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).