N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C27H27F4N5O — CID 134341421

IUPACN-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESC=Cc1[nH]nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c1/C=C(\C)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C27H27F4N5O/c1-4-23-20(16-17(2)24-21(27(29,30)31)6-5-7-22(24)28)25(34-33-23)32-26(37)18-8-10-19(11-9-18)36-14-12-35(3)13-15-36/h4-11,16H,1,12-15H2,2-3H3,(H2,32,33,34,37)/b17-16+
InChIKeyARAHCFYGGWQYNA-WUKNDPDISA-N
MW513.54 g/mol
LogP5.78
Rot. Bonds6

About N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 134341421) has the molecular formula C27H27F4N5O and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID134341421
Molecular FormulaC27H27F4N5O
Molecular Weight513.54 g/mol
Exact Mass513.22
IUPAC NameN-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESC=Cc1[nH]nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c1/C=C(\C)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C27H27F4N5O/c1-4-23-20(16-17(2)24-21(27(29,30)31)6-5-7-22(24)28)25(34-33-23)32-26(37)18-8-10-19(11-9-18)36-14-12-35(3)13-15-36/h4-11,16H,1,12-15H2,2-3H3,(H2,32,33,34,37)/b17-16+
InChIKeyARAHCFYGGWQYNA-WUKNDPDISA-N
XLogP5.78
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(2-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24752029
N-[5-[2-(2,3-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24946777
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689
4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 71654881
4-(4-methylpiperazin-1-yl)-N-[5-(2-naphthalen-1-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 71654818
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 55788275
N-[5-[(3,4-difluorophenyl)sulfonimidoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 143531783
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
N-[5-(4-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24748071
methyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxylate
CID 68825056
4-(4-methylpiperazin-1-yl)-N-(5-quinolin-8-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)benzamide
CID 24748175
N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
CID 24752737

Frequently Asked Questions

What is the IUPAC name of N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 134341421) is N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is C=Cc1[nH]nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c1/C=C(\C)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is ARAHCFYGGWQYNA-WUKNDPDISA-N. The full InChI is InChI=1S/C27H27F4N5O/c1-4-23-20(16-17(2)24-21(27(29,30)31)6-5-7-22(24)28)25(34-33-23)32-26(37)18-8-10-19(11-9-18)36-14-12-35(3)13-15-36/h4-11,16H,1,12-15H2,2-3H3,(H2,32,33,34,37)/b17-16+.
What are the key properties of N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 513.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethenyl-4-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-1-enyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 134341421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).