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

C35H47F2N3O2 — CID 58692319

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

N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide (PubChem CID 58692319) has the molecular formula C35H47F2N3O2 and a molecular weight of 579.78 g/mol. Its IUPAC name is N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
• PubChem CID: 58692319
• Molecular Formula: C35H47F2N3O2
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.36
• IUPAC Name: N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
• SMILES: CC(=O)NC(C)(C)C1CC2(CCN(C(=O)C3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(C)c(C)cc21
• InChI: InChI=1S/C35H47F2N3O2/c1-21-15-26-29(16-22(21)2)35(18-30(26)34(7,8)38-23(3)41)11-13-39(14-12-35)32(42)28-20-40(33(4,5)6)19-27(28)25-10-9-24(36)17-31(25)37/h9-10,15-17,27-28,30H,11-14,18-20H2,1-8H3,(H,38,41)/t27-,28?,30?/m0/s1
• InChIKey: FIAJWEABCJQADK-PNBLDXKVSA-N
• XLogP: 6.36
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• 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	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide (CID 58692319) is N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide.

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

The canonical SMILES for N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)C1CC2(CCN(C(=O)C3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(C)c(C)cc21.

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

The InChIKey is FIAJWEABCJQADK-PNBLDXKVSA-N. The full InChI is InChI=1S/C35H47F2N3O2/c1-21-15-26-29(16-22(21)2)35(18-30(26)34(7,8)38-23(3)41)11-13-39(14-12-35)32(42)28-20-40(33(4,5)6)19-27(28)25-10-9-24(36)17-31(25)37/h9-10,15-17,27-28,30H,11-14,18-20H2,1-8H3,(H,38,41)/t27-,28?,30?/m0/s1.

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

N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide has a molecular weight of 579.78 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 58692319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).