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

C24H26F5N5 — CID 72546287

IUPACN-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H26F5N5/c1-32-10-12-33(13-11-32)9-8-30-15-18-16-34(22-7-6-20(25)14-21(22)26)31-23(18)17-2-4-19(5-3-17)24(27,28)29/h2-7,14,16,30H,8-13,15H2,1H3
InChIKeyCYICENNITFNASY-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.17
Rot. Bonds7

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

N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72546287) has the molecular formula C24H26F5N5 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72546287
Molecular FormulaC24H26F5N5
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC NameN-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H26F5N5/c1-32-10-12-33(13-11-32)9-8-30-15-18-16-34(22-7-6-20(25)14-21(22)26)31-23(18)17-2-4-19(5-3-17)24(27,28)29/h2-7,14,16,30H,8-13,15H2,1H3
InChIKeyCYICENNITFNASY-UHFFFAOYSA-N
XLogP4.17
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Sant-1
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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72546287) is N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is CYICENNITFNASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N5/c1-32-10-12-33(13-11-32)9-8-30-15-18-16-34(22-7-6-20(25)14-21(22)26)31-23(18)17-2-4-19(5-3-17)24(27,28)29/h2-7,14,16,30H,8-13,15H2,1H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 479.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72546287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).