KKFMDNNYFCALBL-SUMWQHHRSA-N

C17H22F2N2O6S — CID 118050611

IUPAC(2R)-3-[(5S)-3-[4-(3,3-difluoropropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESC[C@@](C[C@H]1CN(c2ccc(CCC(F)F)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C17H22F2N2O6S/c1-17(15(22)20-24,28(2,25)26)9-13-10-21(16(23)27-13)12-6-3-11(4-7-12)5-8-14(18)19/h3-4,6-7,13-14,24H,5,8-10H2,1-2H3,(H,20,22)/t13-,17+/m0/s1
InChIKeyKKFMDNNYFCALBL-SUMWQHHRSA-N
MW420.43 g/mol
LogP1.91
Rot. Bonds8

About KKFMDNNYFCALBL-SUMWQHHRSA-N

KKFMDNNYFCALBL-SUMWQHHRSA-N (PubChem CID 118050611) has the molecular formula C17H22F2N2O6S and a molecular weight of 420.43 g/mol. Its IUPAC name is (2R)-3-[(5S)-3-[4-(3,3-difluoropropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameKKFMDNNYFCALBL-SUMWQHHRSA-N
PubChem CID118050611
Molecular FormulaC17H22F2N2O6S
Molecular Weight420.43 g/mol
Exact Mass420.12
IUPAC Name(2R)-3-[(5S)-3-[4-(3,3-difluoropropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESC[C@@](C[C@H]1CN(c2ccc(CCC(F)F)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C17H22F2N2O6S/c1-17(15(22)20-24,28(2,25)26)9-13-10-21(16(23)27-13)12-6-3-11(4-7-12)5-8-14(18)19/h3-4,6-7,13-14,24H,5,8-10H2,1-2H3,(H,20,22)/t13-,17+/m0/s1
InChIKeyKKFMDNNYFCALBL-SUMWQHHRSA-N
XLogP1.91
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of KKFMDNNYFCALBL-SUMWQHHRSA-N?
The IUPAC name of KKFMDNNYFCALBL-SUMWQHHRSA-N (CID 118050611) is (2R)-3-[(5S)-3-[4-(3,3-difluoropropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for KKFMDNNYFCALBL-SUMWQHHRSA-N?
The canonical SMILES for KKFMDNNYFCALBL-SUMWQHHRSA-N is C[C@@](C[C@H]1CN(c2ccc(CCC(F)F)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of KKFMDNNYFCALBL-SUMWQHHRSA-N?
The InChIKey is KKFMDNNYFCALBL-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H22F2N2O6S/c1-17(15(22)20-24,28(2,25)26)9-13-10-21(16(23)27-13)12-6-3-11(4-7-12)5-8-14(18)19/h3-4,6-7,13-14,24H,5,8-10H2,1-2H3,(H,20,22)/t13-,17+/m0/s1.
What are the key properties of KKFMDNNYFCALBL-SUMWQHHRSA-N?
KKFMDNNYFCALBL-SUMWQHHRSA-N has a molecular weight of 420.43 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for KKFMDNNYFCALBL-SUMWQHHRSA-N is sourced from PubChem (CID 118050611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).