3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide

C20H20F2N2O2 — CID 97435173

IUPAC3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide
SMILESC/C(=C\C(=O)NCCNC(=O)c1ccc(C)c(F)c1)c1ccccc1F
InChIInChI=1S/C20H20F2N2O2/c1-13-7-8-15(12-18(13)22)20(26)24-10-9-23-19(25)11-14(2)16-5-3-4-6-17(16)21/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)(H,24,26)/b14-11+
InChIKeyRNRGOVKNODWXOQ-SDNWHVSQSA-N
MW358.39 g/mol
LogP3.22
Rot. Bonds6

About 3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide

3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide (PubChem CID 97435173) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide
PubChem CID97435173
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide
SMILESC/C(=C\C(=O)NCCNC(=O)c1ccc(C)c(F)c1)c1ccccc1F
InChIInChI=1S/C20H20F2N2O2/c1-13-7-8-15(12-18(13)22)20(26)24-10-9-23-19(25)11-14(2)16-5-3-4-6-17(16)21/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)(H,24,26)/b14-11+
InChIKeyRNRGOVKNODWXOQ-SDNWHVSQSA-N
XLogP3.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
N-[2-[(2-amino-2-phenylpropanoyl)amino]ethyl]-3-fluoro-4-methylbenzamide;hydrochloride
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N-[2-[(2-amino-3-phenylpropanoyl)amino]ethyl]-3-fluoro-4-methylbenzamide;hydrochloride
CID 119279019
N-(2-acetylphenyl)-3-fluoro-4-methylbenzamide
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N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
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3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
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5-chloro-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]furan-2-carboxamide
CID 33329592
3-fluoro-4-methyl-N-[2-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]ethyl]benzamide
CID 35351495

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide (CID 97435173) is 3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide is C/C(=C\C(=O)NCCNC(=O)c1ccc(C)c(F)c1)c1ccccc1F.
What is the InChIKey of 3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide?
The InChIKey is RNRGOVKNODWXOQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-13-7-8-15(12-18(13)22)20(26)24-10-9-23-19(25)11-14(2)16-5-3-4-6-17(16)21/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)(H,24,26)/b14-11+.
What are the key properties of 3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide?
3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide has a molecular weight of 358.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 97435173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).