N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

C16H25F3N2O2 — CID 167094336

IUPACN-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCC1(C)[C@@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C[C@@H]21
InChIInChI=1S/C16H25F3N2O2/c1-6-15(5)9-7-21(8-10(9)15)12(22)11(14(2,3)4)20-13(23)16(17,18)19/h9-11H,6-8H2,1-5H3,(H,20,23)/t9-,10+,11-,15?/m1/s1
InChIKeyUPAFIYHZTDZGSL-XNQXYUBBSA-N
MW334.38 g/mol
LogP2.58
Rot. Bonds3

About N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 167094336) has the molecular formula C16H25F3N2O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID167094336
Molecular FormulaC16H25F3N2O2
Molecular Weight334.38 g/mol
Exact Mass334.19
IUPAC NameN-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCC1(C)[C@@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C[C@@H]21
InChIInChI=1S/C16H25F3N2O2/c1-6-15(5)9-7-21(8-10(9)15)12(22)11(14(2,3)4)20-13(23)16(17,18)19/h9-11H,6-8H2,1-5H3,(H,20,23)/t9-,10+,11-,15?/m1/s1
InChIKeyUPAFIYHZTDZGSL-XNQXYUBBSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

Descyano nirmatrelvir acetamide
CID 163421961
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[2-(2-oxopyrrolidin-3-yl)ethyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 168291677
(7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide
CID 167518190
(1R,2S,5S)-N-[(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 157010397
N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 21339075
2,2,2-trifluoro-1-[(6R)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 58542353
N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 59891418
[(2S)-4,4-difluoropyrrolidin-2-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 68260773
methyl N-[(2S)-1-[(3S,6R)-2,2-difluoro-6-methyl-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 117905045
(2S)-1-[2-[1-(trifluoromethyl)cyclopropyl]propanoyl]pyrrolidine-2-carboxamide
CID 145546234
(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163283239
(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[2-amino-3-(trifluoromethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163283371

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 167094336) is N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is CCC1(C)[C@@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C[C@@H]21.
What is the InChIKey of N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is UPAFIYHZTDZGSL-XNQXYUBBSA-N. The full InChI is InChI=1S/C16H25F3N2O2/c1-6-15(5)9-7-21(8-10(9)15)12(22)11(14(2,3)4)20-13(23)16(17,18)19/h9-11H,6-8H2,1-5H3,(H,20,23)/t9-,10+,11-,15?/m1/s1.
What are the key properties of N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 334.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 167094336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).