N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide

C25H20FN3O4 — CID 18334134

IUPACN-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide
SMILESCOc1ccc(C(NC(=O)c2cccc(F)c2)c2cccc(Nc3c(N)c(=O)c3=O)c2)cc1
InChIInChI=1S/C25H20FN3O4/c1-33-19-10-8-14(9-11-19)21(29-25(32)16-5-2-6-17(26)12-16)15-4-3-7-18(13-15)28-22-20(27)23(30)24(22)31/h2-13,21,28H,27H2,1H3,(H,29,32)
InChIKeyWGECRBHSGJJNOC-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.28
Rot. Bonds7

About N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide

N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide (PubChem CID 18334134) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide
PubChem CID18334134
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC NameN-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide
SMILESCOc1ccc(C(NC(=O)c2cccc(F)c2)c2cccc(Nc3c(N)c(=O)c3=O)c2)cc1
InChIInChI=1S/C25H20FN3O4/c1-33-19-10-8-14(9-11-19)21(29-25(32)16-5-2-6-17(26)12-16)15-4-3-7-18(13-15)28-22-20(27)23(30)24(22)31/h2-13,21,28H,27H2,1H3,(H,29,32)
InChIKeyWGECRBHSGJJNOC-UHFFFAOYSA-N
XLogP3.28
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide?
The IUPAC name of N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide (CID 18334134) is N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide is COc1ccc(C(NC(=O)c2cccc(F)c2)c2cccc(Nc3c(N)c(=O)c3=O)c2)cc1.
What is the InChIKey of N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide?
The InChIKey is WGECRBHSGJJNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-33-19-10-8-14(9-11-19)21(29-25(32)16-5-2-6-17(26)12-16)15-4-3-7-18(13-15)28-22-20(27)23(30)24(22)31/h2-13,21,28H,27H2,1H3,(H,29,32).
What are the key properties of N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide?
N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide has a molecular weight of 445.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-(4-methoxyphenyl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 18334134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).