1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C20H20F3N3OS — CID 46955063

IUPAC1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2ccc(C(F)(F)F)cc2)CCN(Cc2cn[nH]c2-c2cccs2)CC1
InChIInChI=1S/C20H20F3N3OS/c21-20(22,23)16-5-3-15(4-6-16)19(27)7-9-26(10-8-19)13-14-12-24-25-18(14)17-2-1-11-28-17/h1-6,11-12,27H,7-10,13H2,(H,24,25)
InChIKeyFIFHRIKSVJQHOZ-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.64
Rot. Bonds4

About 1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 46955063) has the molecular formula C20H20F3N3OS and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID46955063
Molecular FormulaC20H20F3N3OS
Molecular Weight407.46 g/mol
Exact Mass407.13
IUPAC Name1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2ccc(C(F)(F)F)cc2)CCN(Cc2cn[nH]c2-c2cccs2)CC1
InChIInChI=1S/C20H20F3N3OS/c21-20(22,23)16-5-3-15(4-6-16)19(27)7-9-26(10-8-19)13-14-12-24-25-18(14)17-2-1-11-28-17/h1-6,11-12,27H,7-10,13H2,(H,24,25)
InChIKeyFIFHRIKSVJQHOZ-UHFFFAOYSA-N
XLogP4.64
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 46955063) is 1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is OC1(c2ccc(C(F)(F)F)cc2)CCN(Cc2cn[nH]c2-c2cccs2)CC1.
What is the InChIKey of 1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is FIFHRIKSVJQHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS/c21-20(22,23)16-5-3-15(4-6-16)19(27)7-9-26(10-8-19)13-14-12-24-25-18(14)17-2-1-11-28-17/h1-6,11-12,27H,7-10,13H2,(H,24,25).
What are the key properties of 1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 407.46 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 46955063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).