methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate

C32H28F4N2O5 — CID 161302937

IUPACmethyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(C)=O)c2cccc(F)c2)c(F)c1.COC(=O)c1ccc(CNc2cccc(F)c2)c(F)c1
InChIInChI=1S/C17H15F2NO3.C15H13F2NO2/c1-11(21)20(15-5-3-4-14(18)9-15)10-13-7-6-12(8-16(13)19)17(22)23-2;1-20-15(19)10-5-6-11(14(17)7-10)9-18-13-4-2-3-12(16)8-13/h3-9H,10H2,1-2H3;2-8,18H,9H2,1H3
InChIKeyVHVZXFRHBYSLRS-UHFFFAOYSA-N
MW596.58 g/mol
LogP6.67
Rot. Bonds8

About methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate

methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate (PubChem CID 161302937) has the molecular formula C32H28F4N2O5 and a molecular weight of 596.58 g/mol. Its IUPAC name is methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate
PubChem CID161302937
Molecular FormulaC32H28F4N2O5
Molecular Weight596.58 g/mol
Exact Mass596.19
IUPAC Namemethyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(C)=O)c2cccc(F)c2)c(F)c1.COC(=O)c1ccc(CNc2cccc(F)c2)c(F)c1
InChIInChI=1S/C17H15F2NO3.C15H13F2NO2/c1-11(21)20(15-5-3-4-14(18)9-15)10-13-7-6-12(8-16(13)19)17(22)23-2;1-20-15(19)10-5-6-11(14(17)7-10)9-18-13-4-2-3-12(16)8-13/h3-9H,10H2,1-2H3;2-8,18H,9H2,1H3
InChIKeyVHVZXFRHBYSLRS-UHFFFAOYSA-N
XLogP6.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate with MolForge

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Related Compounds

N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)acetamide
CID 126544337
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 140894958
methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate
CID 160527774
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 159433799
methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;molecular hydrogen
CID 145238567
3-fluoro-N-[[2-fluoro-4-(1-hydrazinylethenyl)phenyl]methyl]-N-prop-1-en-2-ylaniline
CID 145239497
3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate
CID 159494667
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate (CID 161302937) is methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate is COC(=O)c1ccc(CN(C(C)=O)c2cccc(F)c2)c(F)c1.COC(=O)c1ccc(CNc2cccc(F)c2)c(F)c1.
What is the InChIKey of methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate?
The InChIKey is VHVZXFRHBYSLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3.C15H13F2NO2/c1-11(21)20(15-5-3-4-14(18)9-15)10-13-7-6-12(8-16(13)19)17(22)23-2;1-20-15(19)10-5-6-11(14(17)7-10)9-18-13-4-2-3-12(16)8-13/h3-9H,10H2,1-2H3;2-8,18H,9H2,1H3.
What are the key properties of methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate?
methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate has a molecular weight of 596.58 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate is sourced from PubChem (CID 161302937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).