[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

C19H24F3N3O3S — CID 29084314

IUPAC[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H24F3N3O3S/c1-13-17(14(2)24-23-13)29(27,28)25-9-7-18(12-26,8-10-25)11-15-5-3-4-6-16(15)19(20,21)22/h3-6,26H,7-12H2,1-2H3,(H,23,24)
InChIKeyRMACAOKZYYLOLU-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.05
Rot. Bonds5

About [1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 29084314) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is [1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
PubChem CID29084314
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H24F3N3O3S/c1-13-17(14(2)24-23-13)29(27,28)25-9-7-18(12-26,8-10-25)11-15-5-3-4-6-16(15)19(20,21)22/h3-6,26H,7-12H2,1-2H3,(H,23,24)
InChIKeyRMACAOKZYYLOLU-UHFFFAOYSA-N
XLogP3.05
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (CID 29084314) is [1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The InChIKey is RMACAOKZYYLOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c1-13-17(14(2)24-23-13)29(27,28)25-9-7-18(12-26,8-10-25)11-15-5-3-4-6-16(15)19(20,21)22/h3-6,26H,7-12H2,1-2H3,(H,23,24).
What are the key properties of [1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 431.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 29084314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).