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

C33H43F2N3O2 — CID 58692368

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

N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide (PubChem CID 58692368) has the molecular formula C33H43F2N3O2 and a molecular weight of 551.72 g/mol. Its IUPAC name is N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
• PubChem CID: 58692368
• Molecular Formula: C33H43F2N3O2
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.33
• IUPAC Name: N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
• SMILES: CC(=O)NC(C)(C)C1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2ccccc21
• InChI: InChI=1S/C33H43F2N3O2/c1-21(39)36-32(5,6)28-18-33(27-10-8-7-9-24(27)28)13-15-37(16-14-33)30(40)26-20-38(31(2,3)4)19-25(26)23-12-11-22(34)17-29(23)35/h7-12,17,25-26,28H,13-16,18-20H2,1-6H3,(H,36,39)/t25-,26+,28?/m0/s1
• InChIKey: FGRLQLPVKCLXCZ-VEPNZUSMSA-N
• XLogP: 5.74
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide (CID 58692368) is N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide.

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

The canonical SMILES for N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)C1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2ccccc21.

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

The InChIKey is FGRLQLPVKCLXCZ-VEPNZUSMSA-N. The full InChI is InChI=1S/C33H43F2N3O2/c1-21(39)36-32(5,6)28-18-33(27-10-8-7-9-24(27)28)13-15-37(16-14-33)30(40)26-20-38(31(2,3)4)19-25(26)23-12-11-22(34)17-29(23)35/h7-12,17,25-26,28H,13-16,18-20H2,1-6H3,(H,36,39)/t25-,26+,28?/m0/s1.

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

N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide has a molecular weight of 551.72 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 58692368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).