3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide

C21H23F2N3O2 — CID 113000247

IUPAC3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)CNC(=O)c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C21H23F2N3O2/c1-14-8-10-26(11-9-14)17-5-3-16(4-6-17)25-20(27)13-24-21(28)15-2-7-18(22)19(23)12-15/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)(H,25,27)
InChIKeyYWVJIOGOGIKVML-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.57
Rot. Bonds5

About 3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide

3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide (PubChem CID 113000247) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide
PubChem CID113000247
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)CNC(=O)c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C21H23F2N3O2/c1-14-8-10-26(11-9-14)17-5-3-16(4-6-17)25-20(27)13-24-21(28)15-2-7-18(22)19(23)12-15/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)(H,25,27)
InChIKeyYWVJIOGOGIKVML-UHFFFAOYSA-N
XLogP3.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108987647
2-(4-acetylanilino)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 109009876
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]benzamide
CID 110601103
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(propylamino)acetamide
CID 60672154
N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]oxolane-2-carboxamide
CID 113000233
3-N-[4-(4-methylpiperidin-1-yl)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
CID 109050431
ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010573
2-[4-(4-methylpiperidin-1-yl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109009809
1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991879
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9483570
methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041431
4-tert-butyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 17475542

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide (CID 113000247) is 3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide is CC1CCN(c2ccc(NC(=O)CNC(=O)c3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of 3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide?
The InChIKey is YWVJIOGOGIKVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-14-8-10-26(11-9-14)17-5-3-16(4-6-17)25-20(27)13-24-21(28)15-2-7-18(22)19(23)12-15/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide?
3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide has a molecular weight of 387.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 113000247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).