[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone

C28H32F2N2O — CID 58692415

IUPAC[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
SMILESCC(C)(C)N1CC(C(=O)N2CCC3(C=Cc4ccccc43)CC2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C28H32F2N2O/c1-27(2,3)32-17-22(21-9-8-20(29)16-25(21)30)23(18-32)26(33)31-14-12-28(13-15-31)11-10-19-6-4-5-7-24(19)28/h4-11,16,22-23H,12-15,17-18H2,1-3H3/t22-,23?/m0/s1
InChIKeyNONMZEZIHYSVIA-NQCNTLBGSA-N
MW450.57 g/mol
LogP5.37
Rot. Bonds2

About [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone

[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone (PubChem CID 58692415) has the molecular formula C28H32F2N2O and a molecular weight of 450.57 g/mol. Its IUPAC name is [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
PubChem CID58692415
Molecular FormulaC28H32F2N2O
Molecular Weight450.57 g/mol
Exact Mass450.25
IUPAC Name[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
SMILESCC(C)(C)N1CC(C(=O)N2CCC3(C=Cc4ccccc43)CC2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C28H32F2N2O/c1-27(2,3)32-17-22(21-9-8-20(29)16-25(21)30)23(18-32)26(33)31-14-12-28(13-15-31)11-10-19-6-4-5-7-24(19)28/h4-11,16,22-23H,12-15,17-18H2,1-3H3/t22-,23?/m0/s1
InChIKeyNONMZEZIHYSVIA-NQCNTLBGSA-N
XLogP5.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 11420834
(1R)-1'-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 58692396
[(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;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;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
CID 157125220
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
(1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;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 159841185
[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130987
N-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 71127555
1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one
CID 58692412
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
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 175627757
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
N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-6-chloro-5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
CID 58692335

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?
The IUPAC name of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone (CID 58692415) is [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone is CC(C)(C)N1CC(C(=O)N2CCC3(C=Cc4ccccc43)CC2)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?
The InChIKey is NONMZEZIHYSVIA-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H32F2N2O/c1-27(2,3)32-17-22(21-9-8-20(29)16-25(21)30)23(18-32)26(33)31-14-12-28(13-15-31)11-10-19-6-4-5-7-24(19)28/h4-11,16,22-23H,12-15,17-18H2,1-3H3/t22-,23?/m0/s1.
What are the key properties of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?
[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone has a molecular weight of 450.57 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 58692415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).