acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide

C26H36F3N5O4 — CID 170632114

IUPACacetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
SMILESC#C.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.N#CC(Cc1ccc[nH]c1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C13H23NO.C9H9N3O2.C2H2F3NO.C2H2/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;10-5-8(12-6-13)4-7-2-1-3-11-9(7)14;3-2(4,5)1(6)7;1-2/h9-10H,6-8H2,1-5H3;1-3,6,8H,4H2,(H,11,14)(H,12,13);(H2,6,7);1-2H/t9-,10?;;;/m0.../s1
InChIKeyOCGFJASEHGKXNX-FCYUEVFASA-N
MW539.60 g/mol
LogP2.38
Rot. Bonds5

About acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide

acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide (PubChem CID 170632114) has the molecular formula C26H36F3N5O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Nameacetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
PubChem CID170632114
Molecular FormulaC26H36F3N5O4
Molecular Weight539.60 g/mol
Exact Mass539.27
IUPAC Nameacetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
SMILESC#C.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.N#CC(Cc1ccc[nH]c1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C13H23NO.C9H9N3O2.C2H2F3NO.C2H2/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;10-5-8(12-6-13)4-7-2-1-3-11-9(7)14;3-2(4,5)1(6)7;1-2/h9-10H,6-8H2,1-5H3;1-3,6,8H,4H2,(H,11,14)(H,12,13);(H2,6,7);1-2H/t9-,10?;;;/m0.../s1
InChIKeyOCGFJASEHGKXNX-FCYUEVFASA-N
XLogP2.38
TPSA149.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193665
(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166288
N-[1-cyano-2-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formamide;1,1,1-trifluoroethane
CID 170631902
(1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631908
N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
CID 170632006
acetylene;(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde;2-(methylamino)-3-(2-oxo-1H-pyridin-3-yl)propanenitrile;2,2,2-trifluoroacetamide
CID 170632067
(1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-1-oxopropan-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 170632091
N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
CID 170632093
3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide
CID 170632271
acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
CID 170632289
(1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-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 170632310
3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide
CID 170632330

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide (CID 170632114) is acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide is C#C.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.N#CC(Cc1ccc[nH]c1=O)NC=O.NC(=O)C(F)(F)F.
What is the InChIKey of acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is OCGFJASEHGKXNX-FCYUEVFASA-N. The full InChI is InChI=1S/C13H23NO.C9H9N3O2.C2H2F3NO.C2H2/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;10-5-8(12-6-13)4-7-2-1-3-11-9(7)14;3-2(4,5)1(6)7;1-2/h9-10H,6-8H2,1-5H3;1-3,6,8H,4H2,(H,11,14)(H,12,13);(H2,6,7);1-2H/t9-,10?;;;/m0.../s1.
What are the key properties of acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?
acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 539.60 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170632114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).