(5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one

C19H21F3N2O5S — CID 147115202

IUPAC(5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(C34CC3CN(S(=O)(=O)C(F)(F)F)C4)cc2)C(=O)O1
InChIInChI=1S/C19H21F3N2O5S/c1-12(25)2-7-16-10-24(17(26)29-16)15-5-3-13(4-6-15)18-8-14(18)9-23(11-18)30(27,28)19(20,21)22/h3-6,14,16H,2,7-11H2,1H3/t14?,16-,18?/m0/s1
InChIKeyBNHBELZHKZTBKG-HQVVEAJESA-N
MW446.45 g/mol
LogP2.80
Rot. Bonds6

About (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 147115202) has the molecular formula C19H21F3N2O5S and a molecular weight of 446.45 g/mol. Its IUPAC name is (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID147115202
Molecular FormulaC19H21F3N2O5S
Molecular Weight446.45 g/mol
Exact Mass446.11
IUPAC Name(5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(C34CC3CN(S(=O)(=O)C(F)(F)F)C4)cc2)C(=O)O1
InChIInChI=1S/C19H21F3N2O5S/c1-12(25)2-7-16-10-24(17(26)29-16)15-5-3-13(4-6-15)18-8-14(18)9-23(11-18)30(27,28)19(20,21)22/h3-6,14,16H,2,7-11H2,1H3/t14?,16-,18?/m0/s1
InChIKeyBNHBELZHKZTBKG-HQVVEAJESA-N
XLogP2.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5S)-5-(3-oxobutyl)-3-[4-[3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 148515091
(5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 162208673
N-[2-oxo-2-[1-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]pyridine-3-carboxamide
CID 148965387
N-[[3-[4-(3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75305852
N-[[2-oxo-3-[4-(3-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90990202
3-(3-fluoro-4-propan-2-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58277102
N-[[3-[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67981345
[2-[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl] ethyl carbonate
CID 75305914
(5R)-5-(methoxymethyl)-3-[4-(3-oxobutoxy)phenyl]-1,3-oxazolidin-2-one
CID 18646211
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 159750438
(5S)-3-[3-fluoro-4-(2-propan-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147769623

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 147115202) is (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(C34CC3CN(S(=O)(=O)C(F)(F)F)C4)cc2)C(=O)O1.
What is the InChIKey of (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is BNHBELZHKZTBKG-HQVVEAJESA-N. The full InChI is InChI=1S/C19H21F3N2O5S/c1-12(25)2-7-16-10-24(17(26)29-16)15-5-3-13(4-6-15)18-8-14(18)9-23(11-18)30(27,28)19(20,21)22/h3-6,14,16H,2,7-11H2,1H3/t14?,16-,18?/m0/s1.
What are the key properties of (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 446.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 147115202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).