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

C27H40F3N5O4 — CID 170632067

IUPACacetylene;(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
SMILESC#C.CC(C)[C@@H]1C[C@@H](C=O)N(C(=O)CC(C)(C)C)C1.CNC(C#N)Cc1ccc[nH]c1=O.NC(=O)C(F)(F)F
InChIInChI=1S/C14H25NO2.C9H11N3O.C2H2F3NO.C2H2/c1-10(2)11-6-12(9-16)15(8-11)13(17)7-14(3,4)5;1-11-8(6-10)5-7-3-2-4-12-9(7)13;3-2(4,5)1(6)7;1-2/h9-12H,6-8H2,1-5H3;2-4,8,11H,5H2,1H3,(H,12,13);(H2,6,7);1-2H/t11-,12+;;;/m1.../s1
InChIKeyNEEKOGFTPSLDNT-GDGSLZPISA-N
MW555.64 g/mol
LogP2.81
Rot. Bonds6

About 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

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 (PubChem CID 170632067) has the molecular formula C27H40F3N5O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;(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
PubChem CID170632067
Molecular FormulaC27H40F3N5O4
Molecular Weight555.64 g/mol
Exact Mass555.30
IUPAC Nameacetylene;(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
SMILESC#C.CC(C)[C@@H]1C[C@@H](C=O)N(C(=O)CC(C)(C)C)C1.CNC(C#N)Cc1ccc[nH]c1=O.NC(=O)C(F)(F)F
InChIInChI=1S/C14H25NO2.C9H11N3O.C2H2F3NO.C2H2/c1-10(2)11-6-12(9-16)15(8-11)13(17)7-14(3,4)5;1-11-8(6-10)5-7-3-2-4-12-9(7)13;3-2(4,5)1(6)7;1-2/h9-12H,6-8H2,1-5H3;2-4,8,11H,5H2,1H3,(H,12,13);(H2,6,7);1-2H/t11-,12+;;;/m1.../s1
InChIKeyNEEKOGFTPSLDNT-GDGSLZPISA-N
XLogP2.81
TPSA149.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.CC(C)[C@@H]1C[C@@H](C=O)N(C(=O)CC(C)(C)C)C1.CNC(C#N)Cc1ccc[nH]c1=O.NC(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NEEKOGFTPSLDNT-GDGSLZPISA-N. The full InChI is InChI=1S/C14H25NO2.C9H11N3O.C2H2F3NO.C2H2/c1-10(2)11-6-12(9-16)15(8-11)13(17)7-14(3,4)5;1-11-8(6-10)5-7-3-2-4-12-9(7)13;3-2(4,5)1(6)7;1-2/h9-12H,6-8H2,1-5H3;2-4,8,11H,5H2,1H3,(H,12,13);(H2,6,7);1-2H/t11-,12+;;;/m1.../s1.
What are the key properties of 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?
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 has a molecular weight of 555.64 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170632067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).