[4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone

C21H23F2NO4S — CID 96530094

IUPAC[4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CC[C@H](OCCCc2ccccc2)C1
InChIInChI=1S/C21H23F2NO4S/c22-21(23)29(26,27)19-10-8-17(9-11-19)20(25)24-13-12-18(15-24)28-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,18,21H,4,7,12-15H2/t18-/m0/s1
InChIKeyVLEGYYPCOUNZJG-SFHVURJKSA-N
MW423.48 g/mol
LogP3.55
Rot. Bonds8

About [4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone

[4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone (PubChem CID 96530094) has the molecular formula C21H23F2NO4S and a molecular weight of 423.48 g/mol. Its IUPAC name is [4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
PubChem CID96530094
Molecular FormulaC21H23F2NO4S
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Name[4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CC[C@H](OCCCc2ccccc2)C1
InChIInChI=1S/C21H23F2NO4S/c22-21(23)29(26,27)19-10-8-17(9-11-19)20(25)24-13-12-18(15-24)28-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,18,21H,4,7,12-15H2/t18-/m0/s1
InChIKeyVLEGYYPCOUNZJG-SFHVURJKSA-N
XLogP3.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]benzamide
CID 119152144
furan-3-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71976252
furan-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71860926
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020316
6-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
CID 119152127
2-amino-2-phenyl-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119341905
2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977041
(2-methyl-1H-pyrrol-3-yl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71860925
(1-aminocyclopropyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815537
2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 97015364
[4-(difluoromethylsulfonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 78768168

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone (CID 96530094) is [4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone is O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CC[C@H](OCCCc2ccccc2)C1.
What is the InChIKey of [4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone?
The InChIKey is VLEGYYPCOUNZJG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23F2NO4S/c22-21(23)29(26,27)19-10-8-17(9-11-19)20(25)24-13-12-18(15-24)28-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,18,21H,4,7,12-15H2/t18-/m0/s1.
What are the key properties of [4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone?
[4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone has a molecular weight of 423.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonyl)phenyl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 96530094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).