4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide

C20H14F3N7O2 — CID 24824848

IUPAC4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide
SMILESCOc1ccc(-n2nnnc2-c2cnc(-c3ccc(C(N)=O)cc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H14F3N7O2/c1-32-14-8-6-13(7-9-14)30-19(27-28-29-30)15-10-25-18(26-16(15)20(21,22)23)12-4-2-11(3-5-12)17(24)31/h2-10H,1H3,(H2,24,31)
InChIKeyHVOZOYDCXMDGFL-UHFFFAOYSA-N
MW441.37 g/mol
LogP2.91
Rot. Bonds5

About 4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide

4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide (PubChem CID 24824848) has the molecular formula C20H14F3N7O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide
PubChem CID24824848
Molecular FormulaC20H14F3N7O2
Molecular Weight441.37 g/mol
Exact Mass441.12
IUPAC Name4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide
SMILESCOc1ccc(-n2nnnc2-c2cnc(-c3ccc(C(N)=O)cc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H14F3N7O2/c1-32-14-8-6-13(7-9-14)30-19(27-28-29-30)15-10-25-18(26-16(15)20(21,22)23)12-4-2-11(3-5-12)17(24)31/h2-10H,1H3,(H2,24,31)
InChIKeyHVOZOYDCXMDGFL-UHFFFAOYSA-N
XLogP2.91
TPSA121.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide?
The IUPAC name of 4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide (CID 24824848) is 4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide is COc1ccc(-n2nnnc2-c2cnc(-c3ccc(C(N)=O)cc3)nc2C(F)(F)F)cc1.
What is the InChIKey of 4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide?
The InChIKey is HVOZOYDCXMDGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O2/c1-32-14-8-6-13(7-9-14)30-19(27-28-29-30)15-10-25-18(26-16(15)20(21,22)23)12-4-2-11(3-5-12)17(24)31/h2-10H,1H3,(H2,24,31).
What are the key properties of 4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide?
4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide has a molecular weight of 441.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]benzamide is sourced from PubChem (CID 24824848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).