acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C21H34F3N3O4 — CID 167481967

IUPACacetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC=O.CNC(=O)C1C2C(CN1C(=O)C(NC)C(C)OC1(C(F)(F)F)CCC1)C2(C)C
InChIInChI=1S/C19H30F3N3O3.C2H4O/c1-10(28-18(7-6-8-18)19(20,21)22)13(23-4)16(27)25-9-11-12(17(11,2)3)14(25)15(26)24-5;1-2-3/h10-14,23H,6-9H2,1-5H3,(H,24,26);2H,1H3
InChIKeyBXSOCIOIBOIHAO-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.90
Rot. Bonds6

About acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481967) has the molecular formula C21H34F3N3O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Nameacetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481967
Molecular FormulaC21H34F3N3O4
Molecular Weight449.51 g/mol
Exact Mass449.25
IUPAC Nameacetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC=O.CNC(=O)C1C2C(CN1C(=O)C(NC)C(C)OC1(C(F)(F)F)CCC1)C2(C)C
InChIInChI=1S/C19H30F3N3O3.C2H4O/c1-10(28-18(7-6-8-18)19(20,21)22)13(23-4)16(27)25-9-11-12(17(11,2)3)14(25)15(26)24-5;1-2-3/h10-14,23H,6-9H2,1-5H3,(H,24,26);2H,1H3
InChIKeyBXSOCIOIBOIHAO-UHFFFAOYSA-N
XLogP1.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481094
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481149
N-[(3R)-3-cyclopropyloxy-1-oxo-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-2,2,2-trifluoroacetamide;N-propan-2-ylformamide
CID 167481289
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481372
(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481502
(1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 167481521
2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide
CID 167481560
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
CID 167481596
(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide
CID 167481633
acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide
CID 167481891
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481979
(1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481991

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481967) is acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC=O.CNC(=O)C1C2C(CN1C(=O)C(NC)C(C)OC1(C(F)(F)F)CCC1)C2(C)C.
What is the InChIKey of acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is BXSOCIOIBOIHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N3O3.C2H4O/c1-10(28-18(7-6-8-18)19(20,21)22)13(23-4)16(27)25-9-11-12(17(11,2)3)14(25)15(26)24-5;1-2-3/h10-14,23H,6-9H2,1-5H3,(H,24,26);2H,1H3.
What are the key properties of acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).