acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile

C36H52F2N4O2 — CID 142251295

IUPACacetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESCC(C)C1CC[C@]2(c3cccc(C#N)c3)CC2C1.CC=O.CCCCN1CCC(NC(C)=O)C1.CNc1ccc(F)c(F)c1
InChIInChI=1S/C17H21N.C10H20N2O.C7H7F2N.C2H4O/c1-12(2)14-6-7-17(10-16(17)9-14)15-5-3-4-13(8-15)11-18;1-3-4-6-12-7-5-10(8-12)11-9(2)13;1-10-5-2-3-6(8)7(9)4-5;1-2-3/h3-5,8,12,14,16H,6-7,9-10H2,1-2H3;10H,3-8H2,1-2H3,(H,11,13);2-4,10H,1H3;2H,1H3/t14?,16?,17-;;;/m1.../s1
InChIKeyCQLYTFOWUIEFLT-IKRGAQCQSA-N
MW610.83 g/mol
LogP7.48
Rot. Bonds7

About acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile

acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile (PubChem CID 142251295) has the molecular formula C36H52F2N4O2 and a molecular weight of 610.83 g/mol. Its IUPAC name is acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile.

Molecular Properties

Compound Nameacetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile
PubChem CID142251295
Molecular FormulaC36H52F2N4O2
Molecular Weight610.83 g/mol
Exact Mass610.41
IUPAC Nameacetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESCC(C)C1CC[C@]2(c3cccc(C#N)c3)CC2C1.CC=O.CCCCN1CCC(NC(C)=O)C1.CNc1ccc(F)c(F)c1
InChIInChI=1S/C17H21N.C10H20N2O.C7H7F2N.C2H4O/c1-12(2)14-6-7-17(10-16(17)9-14)15-5-3-4-13(8-15)11-18;1-3-4-6-12-7-5-10(8-12)11-9(2)13;1-10-5-2-3-6(8)7(9)4-5;1-2-3/h3-5,8,12,14,16H,6-7,9-10H2,1-2H3;10H,3-8H2,1-2H3,(H,11,13);2-4,10H,1H3;2H,1H3/t14?,16?,17-;;;/m1.../s1
InChIKeyCQLYTFOWUIEFLT-IKRGAQCQSA-N
XLogP7.48
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The IUPAC name of acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile (CID 142251295) is acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile.
What is the SMILES notation for acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The canonical SMILES for acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile is CC(C)C1CC[C@]2(c3cccc(C#N)c3)CC2C1.CC=O.CCCCN1CCC(NC(C)=O)C1.CNc1ccc(F)c(F)c1.
What is the InChIKey of acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The InChIKey is CQLYTFOWUIEFLT-IKRGAQCQSA-N. The full InChI is InChI=1S/C17H21N.C10H20N2O.C7H7F2N.C2H4O/c1-12(2)14-6-7-17(10-16(17)9-14)15-5-3-4-13(8-15)11-18;1-3-4-6-12-7-5-10(8-12)11-9(2)13;1-10-5-2-3-6(8)7(9)4-5;1-2-3/h3-5,8,12,14,16H,6-7,9-10H2,1-2H3;10H,3-8H2,1-2H3,(H,11,13);2-4,10H,1H3;2H,1H3/t14?,16?,17-;;;/m1.../s1.
What are the key properties of acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile?
acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile has a molecular weight of 610.83 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile is sourced from PubChem (CID 142251295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).