1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione

C21H30F2N2O2 — CID 163737262

IUPAC1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(F)(F)NCCCc1ccccc1
InChIInChI=1S/C21H30F2N2O2/c1-4-20(2,3)18(26)19(27)25-15-9-13-17(25)21(22,23)24-14-8-12-16-10-6-5-7-11-16/h5-7,10-11,17,24H,4,8-9,12-15H2,1-3H3
InChIKeyLERNAOIKONBGPR-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.80
Rot. Bonds9

About 1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione

1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione (PubChem CID 163737262) has the molecular formula C21H30F2N2O2 and a molecular weight of 380.48 g/mol. Its IUPAC name is 1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione.

Molecular Properties

Compound Name1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
PubChem CID163737262
Molecular FormulaC21H30F2N2O2
Molecular Weight380.48 g/mol
Exact Mass380.23
IUPAC Name1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(F)(F)NCCCc1ccccc1
InChIInChI=1S/C21H30F2N2O2/c1-4-20(2,3)18(26)19(27)25-15-9-13-17(25)21(22,23)24-14-8-12-16-10-6-5-7-11-16/h5-7,10-11,17,24H,4,8-9,12-15H2,1-3H3
InChIKeyLERNAOIKONBGPR-UHFFFAOYSA-N
XLogP3.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 142038688
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
3-ethyl-N-(3-phenylpropyl)pentan-3-amine
CID 65039319
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57135117

Frequently Asked Questions

What is the IUPAC name of 1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The IUPAC name of 1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione (CID 163737262) is 1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione.
What is the SMILES notation for 1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The canonical SMILES for 1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCCC1C(F)(F)NCCCc1ccccc1.
What is the InChIKey of 1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The InChIKey is LERNAOIKONBGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O2/c1-4-20(2,3)18(26)19(27)25-15-9-13-17(25)21(22,23)24-14-8-12-16-10-6-5-7-11-16/h5-7,10-11,17,24H,4,8-9,12-15H2,1-3H3.
What are the key properties of 1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione has a molecular weight of 380.48 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione is sourced from PubChem (CID 163737262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).