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

C32H41F2N3O2 — CID 11489546

IUPACN-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
SMILESCC(=O)NC1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(C)c(C)cc21
InChIInChI=1S/C32H41F2N3O2/c1-19-13-24-27(14-20(19)2)32(16-29(24)35-21(3)38)9-11-36(12-10-32)30(39)26-18-37(31(4,5)6)17-25(26)23-8-7-22(33)15-28(23)34/h7-8,13-15,25-26,29H,9-12,16-18H2,1-6H3,(H,35,38)/t25-,26+,29?/m0/s1
InChIKeyDXCFYHSYCUPDPN-YTUWVCBBSA-N
MW537.70 g/mol
LogP5.54
Rot. Bonds3

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

N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide (PubChem CID 11489546) has the molecular formula C32H41F2N3O2 and a molecular weight of 537.70 g/mol. Its IUPAC name is N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide.

Molecular Properties

Compound NameN-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
PubChem CID11489546
Molecular FormulaC32H41F2N3O2
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC NameN-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
SMILESCC(=O)NC1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(C)c(C)cc21
InChIInChI=1S/C32H41F2N3O2/c1-19-13-24-27(14-20(19)2)32(16-29(24)35-21(3)38)9-11-36(12-10-32)30(39)26-18-37(31(4,5)6)17-25(26)23-8-7-22(33)15-28(23)34/h7-8,13-15,25-26,29H,9-12,16-18H2,1-6H3,(H,35,38)/t25-,26+,29?/m0/s1
InChIKeyDXCFYHSYCUPDPN-YTUWVCBBSA-N
XLogP5.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[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]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide (CID 11489546) is N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[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]-5,6-dimethylspiro[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]-5,6-dimethylspiro[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)c2cc(C)c(C)cc21.
What is the InChIKey of N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide?
The InChIKey is DXCFYHSYCUPDPN-YTUWVCBBSA-N. The full InChI is InChI=1S/C32H41F2N3O2/c1-19-13-24-27(14-20(19)2)32(16-29(24)35-21(3)38)9-11-36(12-10-32)30(39)26-18-37(31(4,5)6)17-25(26)23-8-7-22(33)15-28(23)34/h7-8,13-15,25-26,29H,9-12,16-18H2,1-6H3,(H,35,38)/t25-,26+,29?/m0/s1.
What are the key properties of N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide?
N-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide has a molecular weight of 537.70 g/mol, XLogP of 5.54, 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]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide is sourced from PubChem (CID 11489546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).