3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate

C77H76Br4N6O11 — CID 158308663

IUPAC3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate
SMILESCCOC(=O)c1cc(Br)cc(C(=O)N2CCCC2)c1.CCOC(=O)c1cc(C(=O)N2CCCC2)cc(-c2ccc(Br)cc2)c1.Cc1ccc(CNC(=O)c2cc(C(=O)N3CCCC3)cc(-c3ccc(Br)cc3)c2)cn1.O=C(O)c1cc(C(=O)N2CCCC2)cc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H24BrN3O2.C20H20BrNO3.C18H16BrNO3.C14H16BrNO3/c1-17-4-5-18(15-27-17)16-28-24(30)21-12-20(19-6-8-23(26)9-7-19)13-22(14-21)25(31)29-10-2-3-11-29;1-2-25-20(24)17-12-15(14-5-7-18(21)8-6-14)11-16(13-17)19(23)22-9-3-4-10-22;19-16-5-3-12(4-6-16)13-9-14(11-15(10-13)18(22)23)17(21)20-7-1-2-8-20;1-2-19-14(18)11-7-10(8-12(15)9-11)13(17)16-5-3-4-6-16/h4-9,12-15H,2-3,10-11,16H2,1H3,(H,28,30);5-8,11-13H,2-4,9-10H2,1H3;3-6,9-11H,1-2,7-8H2,(H,22,23);7-9H,2-6H2,1H3
InChIKeyGNKHAUKBEFYSJE-UHFFFAOYSA-N
MW1581.10 g/mol
LogP16.43
Rot. Bonds15

About 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate

3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate (PubChem CID 158308663) has the molecular formula C77H76Br4N6O11 and a molecular weight of 1581.10 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate
PubChem CID158308663
Molecular FormulaC77H76Br4N6O11
Molecular Weight1581.10 g/mol
Exact Mass1576.23
IUPAC Name3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate
SMILESCCOC(=O)c1cc(Br)cc(C(=O)N2CCCC2)c1.CCOC(=O)c1cc(C(=O)N2CCCC2)cc(-c2ccc(Br)cc2)c1.Cc1ccc(CNC(=O)c2cc(C(=O)N3CCCC3)cc(-c3ccc(Br)cc3)c2)cn1.O=C(O)c1cc(C(=O)N2CCCC2)cc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H24BrN3O2.C20H20BrNO3.C18H16BrNO3.C14H16BrNO3/c1-17-4-5-18(15-27-17)16-28-24(30)21-12-20(19-6-8-23(26)9-7-19)13-22(14-21)25(31)29-10-2-3-11-29;1-2-25-20(24)17-12-15(14-5-7-18(21)8-6-14)11-16(13-17)19(23)22-9-3-4-10-22;19-16-5-3-12(4-6-16)13-9-14(11-15(10-13)18(22)23)17(21)20-7-1-2-8-20;1-2-19-14(18)11-7-10(8-12(15)9-11)13(17)16-5-3-4-6-16/h4-9,12-15H,2-3,10-11,16H2,1H3,(H,28,30);5-8,11-13H,2-4,9-10H2,1H3;3-6,9-11H,1-2,7-8H2,(H,22,23);7-9H,2-6H2,1H3
InChIKeyGNKHAUKBEFYSJE-UHFFFAOYSA-N
XLogP16.43
TPSA213.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.10
LogP ≤ 516.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate?
The IUPAC name of 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate (CID 158308663) is 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate?
The canonical SMILES for 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate is CCOC(=O)c1cc(Br)cc(C(=O)N2CCCC2)c1.CCOC(=O)c1cc(C(=O)N2CCCC2)cc(-c2ccc(Br)cc2)c1.Cc1ccc(CNC(=O)c2cc(C(=O)N3CCCC3)cc(-c3ccc(Br)cc3)c2)cn1.O=C(O)c1cc(C(=O)N2CCCC2)cc(-c2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate?
The InChIKey is GNKHAUKBEFYSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2.C20H20BrNO3.C18H16BrNO3.C14H16BrNO3/c1-17-4-5-18(15-27-17)16-28-24(30)21-12-20(19-6-8-23(26)9-7-19)13-22(14-21)25(31)29-10-2-3-11-29;1-2-25-20(24)17-12-15(14-5-7-18(21)8-6-14)11-16(13-17)19(23)22-9-3-4-10-22;19-16-5-3-12(4-6-16)13-9-14(11-15(10-13)18(22)23)17(21)20-7-1-2-8-20;1-2-19-14(18)11-7-10(8-12(15)9-11)13(17)16-5-3-4-6-16/h4-9,12-15H,2-3,10-11,16H2,1H3,(H,28,30);5-8,11-13H,2-4,9-10H2,1H3;3-6,9-11H,1-2,7-8H2,(H,22,23);7-9H,2-6H2,1H3.
What are the key properties of 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate?
3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate has a molecular weight of 1581.10 g/mol, XLogP of 16.43, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;ethyl 3-(4-bromophenyl)-5-(pyrrolidine-1-carbonyl)benzoate;ethyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate is sourced from PubChem (CID 158308663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).