4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide

C23H16F3N5O3 — CID 143484581

IUPAC4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
SMILESCOC(O)c1ccc(C(=O)Nc2ccc(-n3nc(C4=C=C=CN=C4)cc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H16F3N5O3/c1-34-22(33)15-6-4-14(5-7-15)21(32)29-20-9-8-17(13-28-20)31-19(23(24,25)26)11-18(30-31)16-3-2-10-27-12-16/h4-13,22,33H,1H3,(H,28,29,32)
InChIKeyJOINWOQSGIXNMB-UHFFFAOYSA-N
MW467.41 g/mol
LogP3.91
Rot. Bonds6

About 4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide

4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide (PubChem CID 143484581) has the molecular formula C23H16F3N5O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is 4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
PubChem CID143484581
Molecular FormulaC23H16F3N5O3
Molecular Weight467.41 g/mol
Exact Mass467.12
IUPAC Name4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
SMILESCOC(O)c1ccc(C(=O)Nc2ccc(-n3nc(C4=C=C=CN=C4)cc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H16F3N5O3/c1-34-22(33)15-6-4-14(5-7-15)21(32)29-20-9-8-17(13-28-20)31-19(23(24,25)26)11-18(30-31)16-3-2-10-27-12-16/h4-13,22,33H,1H3,(H,28,29,32)
InChIKeyJOINWOQSGIXNMB-UHFFFAOYSA-N
XLogP3.91
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
The IUPAC name of 4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide (CID 143484581) is 4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide is COC(O)c1ccc(C(=O)Nc2ccc(-n3nc(C4=C=C=CN=C4)cc3C(F)(F)F)cn2)cc1.
What is the InChIKey of 4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
The InChIKey is JOINWOQSGIXNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3/c1-34-22(33)15-6-4-14(5-7-15)21(32)29-20-9-8-17(13-28-20)31-19(23(24,25)26)11-18(30-31)16-3-2-10-27-12-16/h4-13,22,33H,1H3,(H,28,29,32).
What are the key properties of 4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide has a molecular weight of 467.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(methoxy)methyl]-N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 143484581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).