N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

C24H28F3N3O2 — CID 158645742

IUPACN-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H28F3N3O2/c1-3-4-13-30(2)17-19-16-28-29-23(19)18-5-9-21(10-6-18)31-14-15-32-22-11-7-20(8-12-22)24(25,26)27/h5-12,16H,3-4,13-15,17H2,1-2H3,(H,28,29)
InChIKeyIAYDFOBWWZXDQQ-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.79
Rot. Bonds11

About N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 158645742) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
PubChem CID158645742
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC NameN-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H28F3N3O2/c1-3-4-13-30(2)17-19-16-28-29-23(19)18-5-9-21(10-6-18)31-14-15-32-22-11-7-20(8-12-22)24(25,26)27/h5-12,16H,3-4,13-15,17H2,1-2H3,(H,28,29)
InChIKeyIAYDFOBWWZXDQQ-UHFFFAOYSA-N
XLogP5.79
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
CID 158216691
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 146733715
N-[[5-[3-(1-ethoxy-2-methylpropan-2-yl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 160556264
N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159938463
N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 131982555
2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid
CID 122047080
N-[[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
CID 158321152
3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide
CID 147560072
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159159895
[3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157463158

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 158645742) is N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is IAYDFOBWWZXDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-3-4-13-30(2)17-19-16-28-29-23(19)18-5-9-21(10-6-18)31-14-15-32-22-11-7-20(8-12-22)24(25,26)27/h5-12,16H,3-4,13-15,17H2,1-2H3,(H,28,29).
What are the key properties of N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 447.50 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 158645742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).