2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide

C21H19ClFN3O3 — CID 174288416

IUPAC2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC(=O)CNCc1ccc(-c2cc(F)ccc2Cl)o1
InChIInChI=1S/C21H19ClFN3O3/c1-24-21(28)15-4-2-3-5-18(15)26-20(27)12-25-11-14-7-9-19(29-14)16-10-13(23)6-8-17(16)22/h2-10,25H,11-12H2,1H3,(H,24,28)(H,26,27)
InChIKeyNMXLGFMWSHFSRL-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.83
Rot. Bonds7

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

2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide (PubChem CID 174288416) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide
PubChem CID174288416
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC(=O)CNCc1ccc(-c2cc(F)ccc2Cl)o1
InChIInChI=1S/C21H19ClFN3O3/c1-24-21(28)15-4-2-3-5-18(15)26-20(27)12-25-11-14-7-9-19(29-14)16-10-13(23)6-8-17(16)22/h2-10,25H,11-12H2,1H3,(H,24,28)(H,26,27)
InChIKeyNMXLGFMWSHFSRL-UHFFFAOYSA-N
XLogP3.83
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide (CID 174288416) is 2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1NC(=O)CNCc1ccc(-c2cc(F)ccc2Cl)o1.
What is the InChIKey of 2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide?
The InChIKey is NMXLGFMWSHFSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-24-21(28)15-4-2-3-5-18(15)26-20(27)12-25-11-14-7-9-19(29-14)16-10-13(23)6-8-17(16)22/h2-10,25H,11-12H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide?
2-[[2-[[5-(2-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide has a molecular weight of 415.85 g/mol, XLogP of 3.83, 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-chloro-5-fluorophenyl)furan-2-yl]methylamino]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 174288416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).