3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide

C23H18F3N3O2S — CID 122536403

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)20-8-14(12-27)9-21(29-20)31-17-6-3-5-16(10-17)22(30)28-13-18-11-15-4-1-2-7-19(15)32-18/h1-11H,12-13,27H2,(H,28,30)
InChIKeyWSNKEJIFARPOSQ-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.50
Rot. Bonds6

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide (PubChem CID 122536403) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide
PubChem CID122536403
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)20-8-14(12-27)9-21(29-20)31-17-6-3-5-16(10-17)22(30)28-13-18-11-15-4-1-2-7-19(15)32-18/h1-11H,12-13,27H2,(H,28,30)
InChIKeyWSNKEJIFARPOSQ-UHFFFAOYSA-N
XLogP5.50
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide (CID 122536403) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide is NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide?
The InChIKey is WSNKEJIFARPOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c24-23(25,26)20-8-14(12-27)9-21(29-20)31-17-6-3-5-16(10-17)22(30)28-13-18-11-15-4-1-2-7-19(15)32-18/h1-11H,12-13,27H2,(H,28,30).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide has a molecular weight of 457.48 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 122536403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).