methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate

C47H50BrF2N7O6 — CID 157128725

IUPACmethyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(-c3cccnc3)c2)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C26H27FN4O3.C21H23BrFN3O3/c1-29-11-13-30(14-12-29)26(33)31(18-22-9-8-20(16-24(22)27)25(32)34-2)23-7-3-5-19(15-23)21-6-4-10-28-17-21;1-24-8-10-25(11-9-24)21(28)26(18-5-3-4-17(22)13-18)14-16-7-6-15(12-19(16)23)20(27)29-2/h3-10,15-17H,11-14,18H2,1-2H3;3-7,12-13H,8-11,14H2,1-2H3
InChIKeyAIUNHLXAORAEMS-UHFFFAOYSA-N
MW926.86 g/mol
LogP7.80
Rot. Bonds9

About methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate

methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate (PubChem CID 157128725) has the molecular formula C47H50BrF2N7O6 and a molecular weight of 926.86 g/mol. Its IUPAC name is methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate
PubChem CID157128725
Molecular FormulaC47H50BrF2N7O6
Molecular Weight926.86 g/mol
Exact Mass925.30
IUPAC Namemethyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(-c3cccnc3)c2)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C26H27FN4O3.C21H23BrFN3O3/c1-29-11-13-30(14-12-29)26(33)31(18-22-9-8-20(16-24(22)27)25(32)34-2)23-7-3-5-19(15-23)21-6-4-10-28-17-21;1-24-8-10-25(11-9-24)21(28)26(18-5-3-4-17(22)13-18)14-16-7-6-15(12-19(16)23)20(27)29-2/h3-10,15-17H,11-14,18H2,1-2H3;3-7,12-13H,8-11,14H2,1-2H3
InChIKeyAIUNHLXAORAEMS-UHFFFAOYSA-N
XLogP7.80
TPSA119.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.86
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate (CID 157128725) is methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(-c3cccnc3)c2)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(Br)c2)c(F)c1.
What is the InChIKey of methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate?
The InChIKey is AIUNHLXAORAEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3.C21H23BrFN3O3/c1-29-11-13-30(14-12-29)26(33)31(18-22-9-8-20(16-24(22)27)25(32)34-2)23-7-3-5-19(15-23)21-6-4-10-28-17-21;1-24-8-10-25(11-9-24)21(28)26(18-5-3-4-17(22)13-18)14-16-7-6-15(12-19(16)23)20(27)29-2/h3-10,15-17H,11-14,18H2,1-2H3;3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate?
methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate has a molecular weight of 926.86 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate is sourced from PubChem (CID 157128725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).