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

C21H18F3N3O2 — CID 58188123

IUPAC3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide
SMILESCc1ccc(-c2cc(OC(F)(F)F)cc(C(=O)NCc3ccc(C)nc3)c2)nc1
InChIInChI=1S/C21H18F3N3O2/c1-13-3-6-19(26-10-13)16-7-17(9-18(8-16)29-21(22,23)24)20(28)27-12-15-5-4-14(2)25-11-15/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyXKSYLYVNEQFZMQ-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.59
Rot. Bonds5

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

3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide (PubChem CID 58188123) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide
PubChem CID58188123
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide
SMILESCc1ccc(-c2cc(OC(F)(F)F)cc(C(=O)NCc3ccc(C)nc3)c2)nc1
InChIInChI=1S/C21H18F3N3O2/c1-13-3-6-19(26-10-13)16-7-17(9-18(8-16)29-21(22,23)24)20(28)27-12-15-5-4-14(2)25-11-15/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyXKSYLYVNEQFZMQ-UHFFFAOYSA-N
XLogP4.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.59
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-(trifluoromethoxy)benzamide?
The IUPAC name of 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide (CID 58188123) is 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide is Cc1ccc(-c2cc(OC(F)(F)F)cc(C(=O)NCc3ccc(C)nc3)c2)nc1.
What is the InChIKey of 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is XKSYLYVNEQFZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-13-3-6-19(26-10-13)16-7-17(9-18(8-16)29-21(22,23)24)20(28)27-12-15-5-4-14(2)25-11-15/h3-11H,12H2,1-2H3,(H,27,28).
What are the key properties of 3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide?
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 401.39 g/mol, XLogP of 4.59, 5 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-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58188123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).