2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide

C21H18Cl2FN3O3 — CID 174288415

IUPAC2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC(=O)CNCc1ccc(-c2cc(Cl)c(F)cc2Cl)o1
InChIInChI=1S/C21H18Cl2FN3O3/c1-25-21(29)13-4-2-3-5-18(13)27-20(28)11-26-10-12-6-7-19(30-12)14-8-16(23)17(24)9-15(14)22/h2-9,26H,10-11H2,1H3,(H,25,29)(H,27,28)
InChIKeyLXDNPTIXQXRLGN-UHFFFAOYSA-N
MW450.30 g/mol
LogP4.48
Rot. Bonds7

About 2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide

2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide (PubChem CID 174288415) has the molecular formula C21H18Cl2FN3O3 and a molecular weight of 450.30 g/mol. Its IUPAC name is 2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide
PubChem CID174288415
Molecular FormulaC21H18Cl2FN3O3
Molecular Weight450.30 g/mol
Exact Mass449.07
IUPAC Name2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC(=O)CNCc1ccc(-c2cc(Cl)c(F)cc2Cl)o1
InChIInChI=1S/C21H18Cl2FN3O3/c1-25-21(29)13-4-2-3-5-18(13)27-20(28)11-26-10-12-6-7-19(30-12)14-8-16(23)17(24)9-15(14)22/h2-9,26H,10-11H2,1H3,(H,25,29)(H,27,28)
InChIKeyLXDNPTIXQXRLGN-UHFFFAOYSA-N
XLogP4.48
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide (CID 174288415) is 2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1NC(=O)CNCc1ccc(-c2cc(Cl)c(F)cc2Cl)o1.
What is the InChIKey of 2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide?
The InChIKey is LXDNPTIXQXRLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O3/c1-25-21(29)13-4-2-3-5-18(13)27-20(28)11-26-10-12-6-7-19(30-12)14-8-16(23)17(24)9-15(14)22/h2-9,26H,10-11H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide?
2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide has a molecular weight of 450.30 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2,5-dichloro-4-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 174288415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).