4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid

C27H23F3N6O4S — CID 11786598

IUPAC4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SC2CCN(C(=O)Oc3ccc(Cc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1
InChIInChI=1S/C27H23F3N6O4S/c28-27(29,30)19-5-6-20(31-16-19)15-17-1-9-22(10-2-17)40-26(39)35-13-11-23(12-14-35)41-25-32-33-34-36(25)21-7-3-18(4-8-21)24(37)38/h1-10,16,23H,11-15H2,(H,37,38)
InChIKeyLXGBRFZCSWVKGX-UHFFFAOYSA-N
MW584.58 g/mol
LogP5.12
Rot. Bonds7

About 4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 11786598) has the molecular formula C27H23F3N6O4S and a molecular weight of 584.58 g/mol. Its IUPAC name is 4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID11786598
Molecular FormulaC27H23F3N6O4S
Molecular Weight584.58 g/mol
Exact Mass584.15
IUPAC Name4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SC2CCN(C(=O)Oc3ccc(Cc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1
InChIInChI=1S/C27H23F3N6O4S/c28-27(29,30)19-5-6-20(31-16-19)15-17-1-9-22(10-2-17)40-26(39)35-13-11-23(12-14-35)41-25-32-33-34-36(25)21-7-3-18(4-8-21)24(37)38/h1-10,16,23H,11-15H2,(H,37,38)
InChIKeyLXGBRFZCSWVKGX-UHFFFAOYSA-N
XLogP5.12
TPSA123.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[1-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]acetic acid;[4-(pyridin-2-ylmethyl)phenyl] 4-(pyrazol-1-yloxymethyl)piperidine-1-carboxylate
CID 161107646
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(pyrazol-1-yloxymethyl)piperidine-1-carboxylate
CID 158741213
6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 11364096
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(hydroxymethyl)piperidine-1-carboxylate
CID 23636024
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate
CID 58674921
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925
3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid
CID 87913911
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 16649170
4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146614301
4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid
CID 51601928
4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373387

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid (CID 11786598) is 4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2SC2CCN(C(=O)Oc3ccc(Cc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1.
What is the InChIKey of 4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is LXGBRFZCSWVKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O4S/c28-27(29,30)19-5-6-20(31-16-19)15-17-1-9-22(10-2-17)40-26(39)35-13-11-23(12-14-35)41-25-32-33-34-36(25)21-7-3-18(4-8-21)24(37)38/h1-10,16,23H,11-15H2,(H,37,38).
What are the key properties of 4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 584.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 11786598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).