3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide

C27H22F3N3O2 — CID 45139128

IUPAC3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccccc3OC(F)(F)F)c2)nc1
InChIInChI=1S/C27H22F3N3O2/c1-17-7-10-24(32-14-17)21-11-20(23-5-3-4-6-25(23)35-27(28,29)30)12-22(13-21)26(34)33-16-19-9-8-18(2)31-15-19/h3-15H,16H2,1-2H3,(H,33,34)
InChIKeyIBSSIXBYZPTTSP-UHFFFAOYSA-N
MW477.49 g/mol
LogP6.26
Rot. Bonds6

About 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide

3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 45139128) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide
PubChem CID45139128
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccccc3OC(F)(F)F)c2)nc1
InChIInChI=1S/C27H22F3N3O2/c1-17-7-10-24(32-14-17)21-11-20(23-5-3-4-6-25(23)35-27(28,29)30)12-22(13-21)26(34)33-16-19-9-8-18(2)31-15-19/h3-15H,16H2,1-2H3,(H,33,34)
InChIKeyIBSSIXBYZPTTSP-UHFFFAOYSA-N
XLogP6.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide (CID 45139128) is 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccccc3OC(F)(F)F)c2)nc1.
What is the InChIKey of 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is IBSSIXBYZPTTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c1-17-7-10-24(32-14-17)21-11-20(23-5-3-4-6-25(23)35-27(28,29)30)12-22(13-21)26(34)33-16-19-9-8-18(2)31-15-19/h3-15H,16H2,1-2H3,(H,33,34).
What are the key properties of 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide?
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 477.49 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 45139128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).