3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C22H20F3N3O2 — CID 155532620

IUPAC3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(CNc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c1
InChIInChI=1S/C22H20F3N3O2/c1-14-6-7-16(9-20(14)27-12-15-8-19(30-2)13-26-11-15)21(29)28-18-5-3-4-17(10-18)22(23,24)25/h3-11,13,27H,12H2,1-2H3,(H,28,29)
InChIKeyITMMHAMHNWGMLK-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.28
Rot. Bonds6

About 3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155532620) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID155532620
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(CNc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c1
InChIInChI=1S/C22H20F3N3O2/c1-14-6-7-16(9-20(14)27-12-15-8-19(30-2)13-26-11-15)21(29)28-18-5-3-4-17(10-18)22(23,24)25/h3-11,13,27H,12H2,1-2H3,(H,28,29)
InChIKeyITMMHAMHNWGMLK-UHFFFAOYSA-N
XLogP5.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155532620) is 3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1cncc(CNc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c1.
What is the InChIKey of 3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ITMMHAMHNWGMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-14-6-7-16(9-20(14)27-12-15-8-19(30-2)13-26-11-15)21(29)28-18-5-3-4-17(10-18)22(23,24)25/h3-11,13,27H,12H2,1-2H3,(H,28,29).
What are the key properties of 3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 415.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155532620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).