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

C23H17F3N6O3 — CID 46225453

IUPAC4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)n2)cc1
InChIInChI=1S/C23H17F3N6O3/c24-23(25,26)18-3-1-2-15(10-18)12-28-21(33)19-11-17(8-9-27-19)20-29-31-32(30-20)13-14-4-6-16(7-5-14)22(34)35/h1-11H,12-13H2,(H,28,33)(H,34,35)
InChIKeyXNXHEGDMZKZVKR-UHFFFAOYSA-N
MW482.42 g/mol
LogP3.43
Rot. Bonds7

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

4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 46225453) has the molecular formula C23H17F3N6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is 4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID46225453
Molecular FormulaC23H17F3N6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)n2)cc1
InChIInChI=1S/C23H17F3N6O3/c24-23(25,26)18-3-1-2-15(10-18)12-28-21(33)19-11-17(8-9-27-19)20-29-31-32(30-20)13-14-4-6-16(7-5-14)22(34)35/h1-11H,12-13H2,(H,28,33)(H,34,35)
InChIKeyXNXHEGDMZKZVKR-UHFFFAOYSA-N
XLogP3.43
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

trans-4-((5-(2-(4-fluoro-3-(trifluoromethyl)benzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
CID 46225537
trans-4-((5-(2-(4-fluoro-3-methylbenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
CID 46225538
4-[(5-{2-[(3-Fluorobenzyl)carbamoyl]pyridin-4-Yl}-2h-Tetrazol-2-Yl)methyl]benzoic Acid
CID 46225419
trans-4-((5-(2-(4-fluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
CID 25183768
4-((5-(2-(4-fluorobenzylcarbamoyl)pyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225418
4-((5-(2-(3,4-difluorobenzylcarbamoyl)pyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225437
4-((5-(2-(4-fluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225455
4-((5-(2-(3,4-difluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225474
trans-4-((5-(2-(3-cyanobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
CID 46225507
trans-4-((5-(2-(3-hydroxybenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
CID 46225508
trans-4-((5-(2-(3,4-difluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
CID 46225520
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[2-[[4-(hydroxymethyl)cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 68793626

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (CID 46225453) is 4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)n2)cc1.
What is the InChIKey of 4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is XNXHEGDMZKZVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3/c24-23(25,26)18-3-1-2-15(10-18)12-28-21(33)19-11-17(8-9-27-19)20-29-31-32(30-20)13-14-4-6-16(7-5-14)22(34)35/h1-11H,12-13H2,(H,28,33)(H,34,35).
What are the key properties of 4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 482.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46225453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).