bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone

C107H93Cl2F5N10O5 — CID 161287553

IUPACbis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone
SMILESC#Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(F)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(C(F)(F)F)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(Cl)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(Cl)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(F)c3)c2)c1
InChIInChI=1S/C22H19F3N2O.C22H17FN2O.2C21H19ClN2O.C21H19FN2O/c1-15-5-3-7-17(9-15)21(28)11-16-6-4-8-19(10-16)27(2)20-12-18(13-26-14-20)22(23,24)25;1-3-16-6-4-8-18(10-16)22(26)12-17-7-5-9-20(11-17)25(2)21-13-19(23)14-24-15-21;3*1-15-5-3-7-17(9-15)21(25)11-16-6-4-8-19(10-16)24(2)20-12-18(22)13-23-14-20/h3-10,12-14H,11H2,1-2H3;1,4-11,13-15H,12H2,2H3;3*3-10,12-14H,11H2,1-2H3
InChIKeyVFXMUYNAFXZLRE-UHFFFAOYSA-N
MW1764.88 g/mol
LogP25.19
Rot. Bonds25

About bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone

bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone (PubChem CID 161287553) has the molecular formula C107H93Cl2F5N10O5 and a molecular weight of 1764.88 g/mol. Its IUPAC name is bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone.

Molecular Properties

Compound Namebis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone
PubChem CID161287553
Molecular FormulaC107H93Cl2F5N10O5
Molecular Weight1764.88 g/mol
Exact Mass1762.66
IUPAC Namebis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone
SMILESC#Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(F)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(C(F)(F)F)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(Cl)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(Cl)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(F)c3)c2)c1
InChIInChI=1S/C22H19F3N2O.C22H17FN2O.2C21H19ClN2O.C21H19FN2O/c1-15-5-3-7-17(9-15)21(28)11-16-6-4-8-19(10-16)27(2)20-12-18(13-26-14-20)22(23,24)25;1-3-16-6-4-8-18(10-16)22(26)12-17-7-5-9-20(11-17)25(2)21-13-19(23)14-24-15-21;3*1-15-5-3-7-17(9-15)21(25)11-16-6-4-8-19(10-16)24(2)20-12-18(22)13-23-14-20/h3-10,12-14H,11H2,1-2H3;1,4-11,13-15H,12H2,2H3;3*3-10,12-14H,11H2,1-2H3
InChIKeyVFXMUYNAFXZLRE-UHFFFAOYSA-N
XLogP25.19
TPSA166.00 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.88
LogP ≤ 525.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone?
The IUPAC name of bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone (CID 161287553) is bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone.
What is the SMILES notation for bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone?
The canonical SMILES for bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone is C#Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(F)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(C(F)(F)F)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(Cl)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(Cl)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(F)c3)c2)c1.
What is the InChIKey of bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone?
The InChIKey is VFXMUYNAFXZLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O.C22H17FN2O.2C21H19ClN2O.C21H19FN2O/c1-15-5-3-7-17(9-15)21(28)11-16-6-4-8-19(10-16)27(2)20-12-18(13-26-14-20)22(23,24)25;1-3-16-6-4-8-18(10-16)22(26)12-17-7-5-9-20(11-17)25(2)21-13-19(23)14-24-15-21;3*1-15-5-3-7-17(9-15)21(25)11-16-6-4-8-19(10-16)24(2)20-12-18(22)13-23-14-20/h3-10,12-14H,11H2,1-2H3;1,4-11,13-15H,12H2,2H3;3*3-10,12-14H,11H2,1-2H3.
What are the key properties of bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone?
bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone has a molecular weight of 1764.88 g/mol, XLogP of 25.19, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-(3-ethynylphenyl)-2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]ethanone;2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone is sourced from PubChem (CID 161287553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).