3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide

C39H33F3N6O3 — CID 123346357

IUPAC3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide
SMILESCc1cccc(C(=O)Nc2cccc(N(C)c3cncc(C(F)(F)F)c3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)n1
InChIInChI=1S/C21H18F3N3O.C18H15N3O2/c1-14-5-3-6-15(9-14)20(28)26-17-7-4-8-18(11-17)27(2)19-10-16(12-25-13-19)21(22,23)24;1-13-5-2-9-17(20-13)18(22)21-14-6-3-7-15(11-14)23-16-8-4-10-19-12-16/h3-13H,1-2H3,(H,26,28);2-12H,1H3,(H,21,22)
InChIKeyZJGSXWBJTNYZFA-UHFFFAOYSA-N
MW690.73 g/mol
LogP9.26
Rot. Bonds8

About 3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide

3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide (PubChem CID 123346357) has the molecular formula C39H33F3N6O3 and a molecular weight of 690.73 g/mol. Its IUPAC name is 3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide
PubChem CID123346357
Molecular FormulaC39H33F3N6O3
Molecular Weight690.73 g/mol
Exact Mass690.26
IUPAC Name3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide
SMILESCc1cccc(C(=O)Nc2cccc(N(C)c3cncc(C(F)(F)F)c3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)n1
InChIInChI=1S/C21H18F3N3O.C18H15N3O2/c1-14-5-3-6-15(9-14)20(28)26-17-7-4-8-18(11-17)27(2)19-10-16(12-25-13-19)21(22,23)24;1-13-5-2-9-17(20-13)18(22)21-14-6-3-7-15(11-14)23-16-8-4-10-19-12-16/h3-13H,1-2H3,(H,26,28);2-12H,1H3,(H,21,22)
InChIKeyZJGSXWBJTNYZFA-UHFFFAOYSA-N
XLogP9.26
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90407961
N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127043947
N-[5-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609796
N-{4-Methyl-3-[4-(pyridin-2-ylmethoxy)-benzoylamino]-phenyl}-3-morpholin-4-yl-5-trifluoromethyl-benzamide
CID 44395141
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134152617
5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)-N-(6-(4-fluorophenoxy)pyridin-3-yl)picolinamide
CID 56650324
5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)-N-(3-phenoxyphenyl) picolinamide
CID 56652716
6-(4-(3-acetamidophenoxy) piperidine-1-carbonyl)-N-(1-(3-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710419
6-(4-(4-fluorobenzyl)piperazine-1-carbonyl)-N-(6-(4-fluorophenoxy)pyridin-3-yl)nicotinamide
CID 66710607
1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide
CID 71682663
6-(4-(3-acetamidophenoxy) piperidine-1-carbonyl)-N-(6-(4-fluorophenoxy)pyridin-3-yl)nicotinamide
CID 66710707
4-(4-Fluorophenyl)-5-((1-(2-(trifluoromethyl)pyridin-4-yl)piperidin-4-yl)oxy)picolinamide
CID 122539687

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide?
The IUPAC name of 3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide (CID 123346357) is 3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide is Cc1cccc(C(=O)Nc2cccc(N(C)c3cncc(C(F)(F)F)c3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)n1.
What is the InChIKey of 3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide?
The InChIKey is ZJGSXWBJTNYZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O.C18H15N3O2/c1-14-5-3-6-15(9-14)20(28)26-17-7-4-8-18(11-17)27(2)19-10-16(12-25-13-19)21(22,23)24;1-13-5-2-9-17(20-13)18(22)21-14-6-3-7-15(11-14)23-16-8-4-10-19-12-16/h3-13H,1-2H3,(H,26,28);2-12H,1H3,(H,21,22).
What are the key properties of 3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide?
3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide has a molecular weight of 690.73 g/mol, XLogP of 9.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 123346357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).