N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

C26H39Cl2F2N3O3 — CID 159266149

IUPACN-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCCCCCCCCCCNC(C)C(OC)c1ccc(Cl)cc1Cl.Cn1cc(C(=O)O)c(C(F)F)n1
InChIInChI=1S/C20H33Cl2NO.C6H6F2N2O2/c1-4-5-6-7-8-9-10-11-14-23-16(2)20(24-3)18-13-12-17(21)15-19(18)22;1-10-2-3(6(11)12)4(9-10)5(7)8/h12-13,15-16,20,23H,4-11,14H2,1-3H3;2,5H,1H3,(H,11,12)
InChIKeyKXCYBRLRQNJYKO-UHFFFAOYSA-N
MW550.52 g/mol
LogP7.86
Rot. Bonds15

About N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 159266149) has the molecular formula C26H39Cl2F2N3O3 and a molecular weight of 550.52 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID159266149
Molecular FormulaC26H39Cl2F2N3O3
Molecular Weight550.52 g/mol
Exact Mass549.23
IUPAC NameN-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCCCCCCCCCCNC(C)C(OC)c1ccc(Cl)cc1Cl.Cn1cc(C(=O)O)c(C(F)F)n1
InChIInChI=1S/C20H33Cl2NO.C6H6F2N2O2/c1-4-5-6-7-8-9-10-11-14-23-16(2)20(24-3)18-13-12-17(21)15-19(18)22;1-10-2-3(6(11)12)4(9-10)5(7)8/h12-13,15-16,20,23H,4-11,14H2,1-3H3;2,5H,1H3,(H,11,12)
InChIKeyKXCYBRLRQNJYKO-UHFFFAOYSA-N
XLogP7.86
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid (CID 159266149) is N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid is CCCCCCCCCCNC(C)C(OC)c1ccc(Cl)cc1Cl.Cn1cc(C(=O)O)c(C(F)F)n1.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is KXCYBRLRQNJYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33Cl2NO.C6H6F2N2O2/c1-4-5-6-7-8-9-10-11-14-23-16(2)20(24-3)18-13-12-17(21)15-19(18)22;1-10-2-3(6(11)12)4(9-10)5(7)8/h12-13,15-16,20,23H,4-11,14H2,1-3H3;2,5H,1H3,(H,11,12).
What are the key properties of N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 550.52 g/mol, XLogP of 7.86, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]decan-1-amine;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 159266149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).