acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide

C28H42F3N5O2 — CID 144615086

IUPACacetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide
SMILESCC1=CCC=C(NC(=O)C2CN(C)C[C@@H]2c2nnc(CCCC(C)(C)C)n2CC(F)(F)F)C(C)=C1.CC=O
InChIInChI=1S/C26H38F3N5O.C2H4O/c1-17-9-7-10-21(18(2)13-17)30-24(35)20-15-33(6)14-19(20)23-32-31-22(11-8-12-25(3,4)5)34(23)16-26(27,28)29;1-2-3/h9-10,13,19-20H,7-8,11-12,14-16H2,1-6H3,(H,30,35);2H,1H3/t19-,20?;/m0./s1
InChIKeyQZEVUQKJZDXEAF-CQLADDOKSA-N
MW537.67 g/mol
LogP5.36
Rot. Bonds7

About acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide

acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 144615086) has the molecular formula C28H42F3N5O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Nameacetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide
PubChem CID144615086
Molecular FormulaC28H42F3N5O2
Molecular Weight537.67 g/mol
Exact Mass537.33
IUPAC Nameacetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide
SMILESCC1=CCC=C(NC(=O)C2CN(C)C[C@@H]2c2nnc(CCCC(C)(C)C)n2CC(F)(F)F)C(C)=C1.CC=O
InChIInChI=1S/C26H38F3N5O.C2H4O/c1-17-9-7-10-21(18(2)13-17)30-24(35)20-15-33(6)14-19(20)23-32-31-22(11-8-12-25(3,4)5)34(23)16-26(27,28)29;1-2-3/h9-10,13,19-20H,7-8,11-12,14-16H2,1-6H3,(H,30,35);2H,1H3/t19-,20?;/m0./s1
InChIKeyQZEVUQKJZDXEAF-CQLADDOKSA-N
XLogP5.36
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide (CID 144615086) is acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide is CC1=CCC=C(NC(=O)C2CN(C)C[C@@H]2c2nnc(CCCC(C)(C)C)n2CC(F)(F)F)C(C)=C1.CC=O.
What is the InChIKey of acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide?
The InChIKey is QZEVUQKJZDXEAF-CQLADDOKSA-N. The full InChI is InChI=1S/C26H38F3N5O.C2H4O/c1-17-9-7-10-21(18(2)13-17)30-24(35)20-15-33(6)14-19(20)23-32-31-22(11-8-12-25(3,4)5)34(23)16-26(27,28)29;1-2-3/h9-10,13,19-20H,7-8,11-12,14-16H2,1-6H3,(H,30,35);2H,1H3/t19-,20?;/m0./s1.
What are the key properties of acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide?
acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 537.67 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(4R)-N-(5,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 144615086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).