4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

C24H19F3N6O3 — CID 46225491

IUPAC4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H19F3N6O3/c1-14-9-18(21-30-32-33(31-21)13-15-5-7-17(8-6-15)23(35)36)11-20(29-14)22(34)28-12-16-3-2-4-19(10-16)24(25,26)27/h2-11H,12-13H2,1H3,(H,28,34)(H,35,36)
InChIKeyOWOLTKBAJMKTQW-UHFFFAOYSA-N
MW496.45 g/mol
LogP3.74
Rot. Bonds7

About 4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 46225491) has the molecular formula C24H19F3N6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is 4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID46225491
Molecular FormulaC24H19F3N6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC Name4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H19F3N6O3/c1-14-9-18(21-30-32-33(31-21)13-15-5-7-17(8-6-15)23(35)36)11-20(29-14)22(34)28-12-16-3-2-4-19(10-16)24(25,26)27/h2-11H,12-13H2,1H3,(H,28,34)(H,35,36)
InChIKeyOWOLTKBAJMKTQW-UHFFFAOYSA-N
XLogP3.74
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (CID 46225491) is 4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is OWOLTKBAJMKTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O3/c1-14-9-18(21-30-32-33(31-21)13-15-5-7-17(8-6-15)23(35)36)11-20(29-14)22(34)28-12-16-3-2-4-19(10-16)24(25,26)27/h2-11H,12-13H2,1H3,(H,28,34)(H,35,36).
What are the key properties of 4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 496.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46225491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).