3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide

C23H19ClN6O2 — CID 53326297

IUPAC3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide
SMILESCC(=O)c1ccncc1-c1cc(C)cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1
InChIInChI=1S/C23H19ClN6O2/c1-14-7-16(21-12-25-6-5-20(21)15(2)31)9-17(8-14)23(32)26-11-18-10-19(24)3-4-22(18)30-13-27-28-29-30/h3-10,12-13H,11H2,1-2H3,(H,26,32)
InChIKeyVJYSXERSWZDZAS-UHFFFAOYSA-N
MW446.90 g/mol
LogP3.82
Rot. Bonds6

About 3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide

3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide (PubChem CID 53326297) has the molecular formula C23H19ClN6O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide
PubChem CID53326297
Molecular FormulaC23H19ClN6O2
Molecular Weight446.90 g/mol
Exact Mass446.13
IUPAC Name3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide
SMILESCC(=O)c1ccncc1-c1cc(C)cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1
InChIInChI=1S/C23H19ClN6O2/c1-14-7-16(21-12-25-6-5-20(21)15(2)31)9-17(8-14)23(32)26-11-18-10-19(24)3-4-22(18)30-13-27-28-29-30/h3-10,12-13H,11H2,1-2H3,(H,26,32)
InChIKeyVJYSXERSWZDZAS-UHFFFAOYSA-N
XLogP3.82
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide?
The IUPAC name of 3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide (CID 53326297) is 3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide.
What is the SMILES notation for 3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide?
The canonical SMILES for 3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide is CC(=O)c1ccncc1-c1cc(C)cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1.
What is the InChIKey of 3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide?
The InChIKey is VJYSXERSWZDZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2/c1-14-7-16(21-12-25-6-5-20(21)15(2)31)9-17(8-14)23(32)26-11-18-10-19(24)3-4-22(18)30-13-27-28-29-30/h3-10,12-13H,11H2,1-2H3,(H,26,32).
What are the key properties of 3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide?
3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide has a molecular weight of 446.90 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide is sourced from PubChem (CID 53326297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).