3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide

C26H24F2N4O2 — CID 143222822

IUPAC3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide
SMILES[H]/N=C(/C)c1ccc(-c2ccc(N3CCCCC3=O)cc2F)c(F)c1Nc1cccc(C(N)=O)c1
InChIInChI=1S/C26H24F2N4O2/c1-15(29)19-10-11-21(24(28)25(19)31-17-6-4-5-16(13-17)26(30)34)20-9-8-18(14-22(20)27)32-12-3-2-7-23(32)33/h4-6,8-11,13-14,29,31H,2-3,7,12H2,1H3,(H2,30,34)/b29-15-
InChIKeyIVYMRBIQROOKRE-FDVSRXAVSA-N
MW462.50 g/mol
LogP5.38
Rot. Bonds6

About 3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide

3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide (PubChem CID 143222822) has the molecular formula C26H24F2N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide.

Molecular Properties

Compound Name3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide
PubChem CID143222822
Molecular FormulaC26H24F2N4O2
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide
SMILES[H]/N=C(/C)c1ccc(-c2ccc(N3CCCCC3=O)cc2F)c(F)c1Nc1cccc(C(N)=O)c1
InChIInChI=1S/C26H24F2N4O2/c1-15(29)19-10-11-21(24(28)25(19)31-17-6-4-5-16(13-17)26(30)34)20-9-8-18(14-22(20)27)32-12-3-2-7-23(32)33/h4-6,8-11,13-14,29,31H,2-3,7,12H2,1H3,(H2,30,34)/b29-15-
InChIKeyIVYMRBIQROOKRE-FDVSRXAVSA-N
XLogP5.38
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one
CID 143222830
3-[[1-(2-fluorophenyl)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl]amino]benzamide
CID 69337383
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
N-(4-carbamoylphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 35133090
N-(2,6-difluorophenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 93174706
1-[4-(4-acetyl-6-chloro-3-pyridinyl)-3-fluorophenyl]pyrrolidin-2-one
CID 142612200
[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate
CID 141059156
3-[7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
CID 10163797
3-[2-[[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]cyclopenten-1-yl]benzamide
CID 10272515
2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 69107525
N-(3-hydroxyphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 78816654

Frequently Asked Questions

What is the IUPAC name of 3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide?
The IUPAC name of 3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide (CID 143222822) is 3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide.
What is the SMILES notation for 3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide?
The canonical SMILES for 3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide is [H]/N=C(/C)c1ccc(-c2ccc(N3CCCCC3=O)cc2F)c(F)c1Nc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide?
The InChIKey is IVYMRBIQROOKRE-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c1-15(29)19-10-11-21(24(28)25(19)31-17-6-4-5-16(13-17)26(30)34)20-9-8-18(14-22(20)27)32-12-3-2-7-23(32)33/h4-6,8-11,13-14,29,31H,2-3,7,12H2,1H3,(H2,30,34)/b29-15-.
What are the key properties of 3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide?
3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide has a molecular weight of 462.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]anilino]benzamide is sourced from PubChem (CID 143222822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).