N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide

C28H30F2N4O2 — CID 118296383

IUPACN-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
SMILESCC1CN(c2ccc(F)cc2NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2F)CC(C)N1
InChIInChI=1S/C28H30F2N4O2/c1-18-16-34(17-19(2)31-18)26-13-12-21(29)15-24(26)32-28(36)25(14-20-8-4-3-5-9-20)33-27(35)22-10-6-7-11-23(22)30/h3-13,15,18-19,25,31H,14,16-17H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyHCHJCZGXKBQXFH-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.13
Rot. Bonds7

About N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide

N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide (PubChem CID 118296383) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
PubChem CID118296383
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC NameN-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
SMILESCC1CN(c2ccc(F)cc2NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2F)CC(C)N1
InChIInChI=1S/C28H30F2N4O2/c1-18-16-34(17-19(2)31-18)26-13-12-21(29)15-24(26)32-28(36)25(14-20-8-4-3-5-9-20)33-27(35)22-10-6-7-11-23(22)30/h3-13,15,18-19,25,31H,14,16-17H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyHCHJCZGXKBQXFH-UHFFFAOYSA-N
XLogP4.13
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide
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CID 118296373
ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 144901009
2-chloro-N-[1-(5-fluoro-2-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296500
N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 118296484
2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide
CID 156551079
2-(carbamoylamino)-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 18160928
N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide
CID 157371332
2-fluoro-N-[1-[(1-methylbenzimidazol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 177071298
2,4-difluoro-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51130305
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide (CID 118296383) is N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide is CC1CN(c2ccc(F)cc2NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2F)CC(C)N1.
What is the InChIKey of N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide?
The InChIKey is HCHJCZGXKBQXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c1-18-16-34(17-19(2)31-18)26-13-12-21(29)15-24(26)32-28(36)25(14-20-8-4-3-5-9-20)33-27(35)22-10-6-7-11-23(22)30/h3-13,15,18-19,25,31H,14,16-17H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide?
N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide has a molecular weight of 492.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 118296383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).