N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide

C30H37F2N3O2 — CID 11420833

About N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide

N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide (PubChem CID 11420833) has the molecular formula C30H37F2N3O2 and a molecular weight of 509.64 g/mol. Its IUPAC name is N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
• PubChem CID: 11420833
• Molecular Formula: C30H37F2N3O2
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.29
• IUPAC Name: N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
• SMILES: CC(=O)NC1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2ccccc21
• InChI: InChI=1S/C30H37F2N3O2/c1-19(36)33-27-16-30(25-8-6-5-7-22(25)27)11-13-34(14-12-30)28(37)24-18-35(29(2,3)4)17-23(24)21-10-9-20(31)15-26(21)32/h5-10,15,23-24,27H,11-14,16-18H2,1-4H3,(H,33,36)/t23-,24+,27?/m0/s1
• InChIKey: HAXIDJGVUAPUEN-RWIDKHAYSA-N
• XLogP: 4.92
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide (CID 11420833) is N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide.

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

The canonical SMILES for N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide is CC(=O)NC1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2ccccc21.

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

The InChIKey is HAXIDJGVUAPUEN-RWIDKHAYSA-N. The full InChI is InChI=1S/C30H37F2N3O2/c1-19(36)33-27-16-30(25-8-6-5-7-22(25)27)11-13-34(14-12-30)28(37)24-18-35(29(2,3)4)17-23(24)21-10-9-20(31)15-26(21)32/h5-10,15,23-24,27H,11-14,16-18H2,1-4H3,(H,33,36)/t23-,24+,27?/m0/s1.

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

N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide has a molecular weight of 509.64 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide is sourced from PubChem (CID 11420833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).