N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

C20H33F3N4O3 — CID 167482121

IUPACN-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
SMILESCC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21.CCC(C#N)NC=O
InChIInChI=1S/C11H15F3N2O2.C5H8N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-2-5(3-6)7-4-8;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);4-5H,2H2,1H3,(H,7,8);4H,1-3H3
InChIKeyGCYYTGFNBDKVNQ-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.48
Rot. Bonds5

About N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (PubChem CID 167482121) has the molecular formula C20H33F3N4O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.

Molecular Properties

Compound NameN-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
PubChem CID167482121
Molecular FormulaC20H33F3N4O3
Molecular Weight434.50 g/mol
Exact Mass434.25
IUPAC NameN-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
SMILESCC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21.CCC(C#N)NC=O
InChIInChI=1S/C11H15F3N2O2.C5H8N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-2-5(3-6)7-4-8;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);4-5H,2H2,1H3,(H,7,8);4H,1-3H3
InChIKeyGCYYTGFNBDKVNQ-UHFFFAOYSA-N
XLogP2.48
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane with MolForge

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Related Compounds

(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
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
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
1-[2-[[6-[(4,4-Difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 91297452
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163362008
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
CID 163362009
(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide
CID 163362014
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide
CID 163362016
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
CID 164701736
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 164701743
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide
CID 164701821
(2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
CID 166156828

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The IUPAC name of N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (CID 167482121) is N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.
What is the SMILES notation for N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The canonical SMILES for N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21.CCC(C#N)NC=O.
What is the InChIKey of N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The InChIKey is GCYYTGFNBDKVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C5H8N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-2-5(3-6)7-4-8;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);4-5H,2H2,1H3,(H,7,8);4H,1-3H3.
What are the key properties of N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane has a molecular weight of 434.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is sourced from PubChem (CID 167482121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).