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

C32H37F3N8O5S — CID 158741213

IUPAC4-(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
SMILESO=C(O)N1CCC(CSc2ncn[nH]2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cn2)cc1)N1CCC(COn2cccn2)CC1
InChIInChI=1S/C23H23F3N4O3.C9H14N4O2S/c24-23(25,26)19-4-5-20(27-15-19)14-17-2-6-21(7-3-17)33-22(31)29-12-8-18(9-13-29)16-32-30-11-1-10-28-30;14-9(15)13-3-1-7(2-4-13)5-16-8-10-6-11-12-8/h1-7,10-11,15,18H,8-9,12-14,16H2;6-7H,1-5H2,(H,14,15)(H,10,11,12)
InChIKeyIMHYFXRBKNDMRH-UHFFFAOYSA-N
MW702.76 g/mol
LogP5.51
Rot. Bonds9

About 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

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 (PubChem CID 158741213) has the molecular formula C32H37F3N8O5S and a molecular weight of 702.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158741213
Molecular FormulaC32H37F3N8O5S
Molecular Weight702.76 g/mol
Exact Mass702.26
IUPAC Name4-(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
SMILESO=C(O)N1CCC(CSc2ncn[nH]2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cn2)cc1)N1CCC(COn2cccn2)CC1
InChIInChI=1S/C23H23F3N4O3.C9H14N4O2S/c24-23(25,26)19-4-5-20(27-15-19)14-17-2-6-21(7-3-17)33-22(31)29-12-8-18(9-13-29)16-32-30-11-1-10-28-30;14-9(15)13-3-1-7(2-4-13)5-16-8-10-6-11-12-8/h1-7,10-11,15,18H,8-9,12-14,16H2;6-7H,1-5H2,(H,14,15)(H,10,11,12)
InChIKeyIMHYFXRBKNDMRH-UHFFFAOYSA-N
XLogP5.51
TPSA151.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate
CID 11396480
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-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid
CID 11786598
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(hydroxymethyl)piperidine-1-carboxylate
CID 23636024
[4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate
CID 161367488
4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 151338790
6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 11364096
[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 11282065
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
CID 11385613
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
CID 11225224
4-[[4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carboxylic acid
CID 139832833
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate
CID 58674921

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)N1CCC(CSc2ncn[nH]2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cn2)cc1)N1CCC(COn2cccn2)CC1.
What is the InChIKey of 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?
The InChIKey is IMHYFXRBKNDMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3.C9H14N4O2S/c24-23(25,26)19-4-5-20(27-15-19)14-17-2-6-21(7-3-17)33-22(31)29-12-8-18(9-13-29)16-32-30-11-1-10-28-30;14-9(15)13-3-1-7(2-4-13)5-16-8-10-6-11-12-8/h1-7,10-11,15,18H,8-9,12-14,16H2;6-7H,1-5H2,(H,14,15)(H,10,11,12).
What are the key properties of 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?
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 has a molecular weight of 702.76 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158741213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).