1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione

C28H33F2NO3 — CID 10205387

IUPAC1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H33F2NO3/c1-4-28(2,3)26(33)27(34)31-18-6-8-24(31)25(32)9-5-7-23(19-10-14-21(29)15-11-19)20-12-16-22(30)17-13-20/h10-17,23-24H,4-9,18H2,1-3H3/t24-/m0/s1
InChIKeyAIVSIPTYNHWBTO-DEOSSOPVSA-N
MW469.57 g/mol
LogP5.83
Rot. Bonds10

About 1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione

1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione (PubChem CID 10205387) has the molecular formula C28H33F2NO3 and a molecular weight of 469.57 g/mol. Its IUPAC name is 1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
PubChem CID10205387
Molecular FormulaC28H33F2NO3
Molecular Weight469.57 g/mol
Exact Mass469.24
IUPAC Name1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H33F2NO3/c1-4-28(2,3)26(33)27(34)31-18-6-8-24(31)25(32)9-5-7-23(19-10-14-21(29)15-11-19)20-12-16-22(30)17-13-20/h10-17,23-24H,4-9,18H2,1-3H3/t24-/m0/s1
InChIKeyAIVSIPTYNHWBTO-DEOSSOPVSA-N
XLogP5.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,5-Dimethyl-3,3-diphenylpyrrolidin-2-one
CID 207584
3,3-dimethyl-1-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 9798841
3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)pyrrolidin-1-yl]butane-1,2-dione
CID 9858678
Dipyanone
CID 57483648
1-cyclohexyl-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]ethane-1,2-dione
CID 9976376
3,3-dimethyl-1-[(2S)-2-{5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl}pyrrolidin-1-yl]pentane-1,2-dione
CID 11005564
3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione
CID 11014146
3,3-dimethyl-1-[(2S)-2-(5-phenylpentanoyl)piperidin-1-yl]pentane-1,2-dione
CID 11111481
3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione
CID 10091499
V8NT8N7Mkr
CID 9955490
2-(2,6-Difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 119099081
3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 11100752

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The IUPAC name of 1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione (CID 10205387) is 1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione.
What is the SMILES notation for 1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The canonical SMILES for 1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The InChIKey is AIVSIPTYNHWBTO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33F2NO3/c1-4-28(2,3)26(33)27(34)31-18-6-8-24(31)25(32)9-5-7-23(19-10-14-21(29)15-11-19)20-12-16-22(30)17-13-20/h10-17,23-24H,4-9,18H2,1-3H3/t24-/m0/s1.
What are the key properties of 1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione has a molecular weight of 469.57 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione is sourced from PubChem (CID 10205387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).