(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone

C17H20F5N3O4S — CID 23647142

IUPAC(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone
SMILESN[C@H](C(=O)N1CCC(F)(F)C1)[C@@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C17H20F5N3O4S/c18-16(19)6-8-24(10-16)15(26)14(23)11-5-7-25(9-11)30(27,28)13-3-1-12(2-4-13)29-17(20,21)22/h1-4,11,14H,5-10,23H2/t11-,14+/m1/s1
InChIKeyNDEQMGDLWVTIIR-RISCZKNCSA-N
MW457.42 g/mol
LogP1.79
Rot. Bonds5

About (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone

(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone (PubChem CID 23647142) has the molecular formula C17H20F5N3O4S and a molecular weight of 457.42 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone
PubChem CID23647142
Molecular FormulaC17H20F5N3O4S
Molecular Weight457.42 g/mol
Exact Mass457.11
IUPAC Name(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone
SMILESN[C@H](C(=O)N1CCC(F)(F)C1)[C@@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C17H20F5N3O4S/c18-16(19)6-8-24(10-16)15(26)14(23)11-5-7-25(9-11)30(27,28)13-3-1-12(2-4-13)29-17(20,21)22/h1-4,11,14H,5-10,23H2/t11-,14+/m1/s1
InChIKeyNDEQMGDLWVTIIR-RISCZKNCSA-N
XLogP1.79
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone?
The IUPAC name of (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone (CID 23647142) is (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone?
The canonical SMILES for (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone is N[C@H](C(=O)N1CCC(F)(F)C1)[C@@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone?
The InChIKey is NDEQMGDLWVTIIR-RISCZKNCSA-N. The full InChI is InChI=1S/C17H20F5N3O4S/c18-16(19)6-8-24(10-16)15(26)14(23)11-5-7-25(9-11)30(27,28)13-3-1-12(2-4-13)29-17(20,21)22/h1-4,11,14H,5-10,23H2/t11-,14+/m1/s1.
What are the key properties of (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone?
(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone has a molecular weight of 457.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 23647142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).