2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine

C25H27F6N5O — CID 73355628

IUPAC2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H27F6N5O/c1-34-12-14-35(15-13-34)11-10-32-16-19-17-36(21-6-4-20(5-7-21)24(26,27)28)33-23(19)18-2-8-22(9-3-18)37-25(29,30)31/h2-9,17,32H,10-16H2,1H3
InChIKeyRZRAHJSXUFTNNN-UHFFFAOYSA-N
MW527.51 g/mol
LogP4.79
Rot. Bonds8

About 2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine

2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 73355628) has the molecular formula C25H27F6N5O and a molecular weight of 527.51 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine
PubChem CID73355628
Molecular FormulaC25H27F6N5O
Molecular Weight527.51 g/mol
Exact Mass527.21
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H27F6N5O/c1-34-12-14-35(15-13-34)11-10-32-16-19-17-36(21-6-4-20(5-7-21)24(26,27)28)33-23(19)18-2-8-22(9-3-18)37-25(29,30)31/h2-9,17,32H,10-16H2,1H3
InChIKeyRZRAHJSXUFTNNN-UHFFFAOYSA-N
XLogP4.79
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
CID 26325235
1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812599
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propylpiperidin-4-amine
CID 16190345
1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
1-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]piperazine
CID 117209971
N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline
CID 122184691
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 880209
3-(4-Methoxyphenyl)-1-phenyl-4-pyrazolamine
CID 2110942
1-Allyl-3-[[3-(4-methoxyphenyl)-1-phenyl-pyrazol-4-yl]methyleneamino]thiourea
CID 6882821
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
CID 16187227

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine (CID 73355628) is 2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine is CN1CCN(CCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine?
The InChIKey is RZRAHJSXUFTNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N5O/c1-34-12-14-35(15-13-34)11-10-32-16-19-17-36(21-6-4-20(5-7-21)24(26,27)28)33-23(19)18-2-8-22(9-3-18)37-25(29,30)31/h2-9,17,32H,10-16H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine?
2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 527.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 73355628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).