3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid

C47H44F3N5O5 — CID 160700693

IUPAC3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N(C)CC(F)(F)F)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1
InChIInChI=1S/C25H24F3N3O2.C22H20N2O3/c1-16-4-8-19(9-5-16)20-10-21(23(32)30-14-18-7-6-17(2)29-13-18)12-22(11-20)24(33)31(3)15-25(26,27)28;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16/h4-13H,14-15H2,1-3H3,(H,30,32);3-12H,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyRQOPRAHQMZDSGT-UHFFFAOYSA-N
MW815.89 g/mol
LogP8.92
Rot. Bonds11

About 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid

3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid (PubChem CID 160700693) has the molecular formula C47H44F3N5O5 and a molecular weight of 815.89 g/mol. Its IUPAC name is 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
PubChem CID160700693
Molecular FormulaC47H44F3N5O5
Molecular Weight815.89 g/mol
Exact Mass815.33
IUPAC Name3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N(C)CC(F)(F)F)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1
InChIInChI=1S/C25H24F3N3O2.C22H20N2O3/c1-16-4-8-19(9-5-16)20-10-21(23(32)30-14-18-7-6-17(2)29-13-18)12-22(11-20)24(33)31(3)15-25(26,27)28;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16/h4-13H,14-15H2,1-3H3,(H,30,32);3-12H,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyRQOPRAHQMZDSGT-UHFFFAOYSA-N
XLogP8.92
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.89
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid with MolForge

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Related Compounds

Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36y
CID 44592693
Substituted biphenyl derivative, 36ae
CID 44592765
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoic acid
CID 81689703
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737336
4-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737374
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
4-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid
CID 118737325
3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide
CID 145968399
3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
CID 145969294
3-(2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide
CID 145970026
4-[[2-[4-(Aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
CID 129012574

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid (CID 160700693) is 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N(C)CC(F)(F)F)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1.
What is the InChIKey of 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
The InChIKey is RQOPRAHQMZDSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2.C22H20N2O3/c1-16-4-8-19(9-5-16)20-10-21(23(32)30-14-18-7-6-17(2)29-13-18)12-22(11-20)24(33)31(3)15-25(26,27)28;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16/h4-13H,14-15H2,1-3H3,(H,30,32);3-12H,13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid has a molecular weight of 815.89 g/mol, XLogP of 8.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 160700693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).