ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

C28H33FN4O3 — CID 144901009

IUPACethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCC.O=C(NC(Cc1ccc(O)cc1)C(=O)Nc1cc(F)ccc1N1CCNCC1)c1ccccc1
InChIInChI=1S/C26H27FN4O3.C2H6/c27-20-8-11-24(31-14-12-28-13-15-31)22(17-20)29-26(34)23(16-18-6-9-21(32)10-7-18)30-25(33)19-4-2-1-3-5-19;1-2/h1-11,17,23,28,32H,12-16H2,(H,29,34)(H,30,33);1-2H3
InChIKeyLJBMVWRNTZYQKV-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.95
Rot. Bonds7

About ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 144901009) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Nameethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID144901009
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Nameethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCC.O=C(NC(Cc1ccc(O)cc1)C(=O)Nc1cc(F)ccc1N1CCNCC1)c1ccccc1
InChIInChI=1S/C26H27FN4O3.C2H6/c27-20-8-11-24(31-14-12-28-13-15-31)22(17-20)29-26(34)23(16-18-6-9-21(32)10-7-18)30-25(33)19-4-2-1-3-5-19;1-2/h1-11,17,23,28,32H,12-16H2,(H,29,34)(H,30,33);1-2H3
InChIKeyLJBMVWRNTZYQKV-UHFFFAOYSA-N
XLogP3.95
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 118296484
N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 144900945
N-[1-(5-fluoro-2-morpholin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296373
N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 118296383
N-[4-[2-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide;N-[4-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide;N-[4-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide;N-[4-(5-fluoro-2-piperazin-1-ylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide;N-[4-(5-fluoro-2-piperazin-1-ylphenyl)-3-oxo-1-phenylbutan-2-yl]benzamide;N-[4-(5-fluoro-2-piperazin-1-ylphenyl)-3-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 158168570
2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide
CID 134351187
N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
N-[3-(4-hydroxyphenyl)-1-oxo-1-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 118296432
N-(5-fluoro-2-piperidin-1-ylphenyl)benzamide
CID 113092590
2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide
CID 156551079
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (CID 144901009) is ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is CC.O=C(NC(Cc1ccc(O)cc1)C(=O)Nc1cc(F)ccc1N1CCNCC1)c1ccccc1.
What is the InChIKey of ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is LJBMVWRNTZYQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3.C2H6/c27-20-8-11-24(31-14-12-28-13-15-31)22(17-20)29-26(34)23(16-18-6-9-21(32)10-7-18)30-25(33)19-4-2-1-3-5-19;1-2/h1-11,17,23,28,32H,12-16H2,(H,29,34)(H,30,33);1-2H3.
What are the key properties of ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 492.60 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 144901009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).