3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide

C25H23Cl2FN2O3 — CID 3927278

IUPAC3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H23Cl2FN2O3/c1-3-12-29(25(32)19-7-11-22(26)23(27)13-19)16-24(31)30(15-21-10-4-17(2)33-21)14-18-5-8-20(28)9-6-18/h3-11,13H,1,12,14-16H2,2H3
InChIKeyBOSTVBXOMVCARO-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.89
Rot. Bonds9

About 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide

3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 3927278) has the molecular formula C25H23Cl2FN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
PubChem CID3927278
Molecular FormulaC25H23Cl2FN2O3
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC Name3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H23Cl2FN2O3/c1-3-12-29(25(32)19-7-11-22(26)23(27)13-19)16-24(31)30(15-21-10-4-17(2)33-21)14-18-5-8-20(28)9-6-18/h3-11,13H,1,12,14-16H2,2H3
InChIKeyBOSTVBXOMVCARO-UHFFFAOYSA-N
XLogP5.89
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?
The IUPAC name of 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide (CID 3927278) is 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?
The InChIKey is BOSTVBXOMVCARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O3/c1-3-12-29(25(32)19-7-11-22(26)23(27)13-19)16-24(31)30(15-21-10-4-17(2)33-21)14-18-5-8-20(28)9-6-18/h3-11,13H,1,12,14-16H2,2H3.
What are the key properties of 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?
3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 489.37 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 3927278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).