[1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol

C25H23F6NO3S — CID 19040924

IUPAC[1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
SMILESOC(c1ccc(OC(F)(F)F)cc1)(c1ccc(OC(F)(F)F)cc1)C1CCN(Cc2cccs2)CC1
InChIInChI=1S/C25H23F6NO3S/c26-24(27,28)34-20-7-3-17(4-8-20)23(33,18-5-9-21(10-6-18)35-25(29,30)31)19-11-13-32(14-12-19)16-22-2-1-15-36-22/h1-10,15,19,33H,11-14,16H2
InChIKeyGDATUNITXPGIKS-UHFFFAOYSA-N
MW531.52 g/mol
LogP6.69
Rot. Bonds7

About [1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol

[1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol (PubChem CID 19040924) has the molecular formula C25H23F6NO3S and a molecular weight of 531.52 g/mol. Its IUPAC name is [1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name[1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
PubChem CID19040924
Molecular FormulaC25H23F6NO3S
Molecular Weight531.52 g/mol
Exact Mass531.13
IUPAC Name[1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
SMILESOC(c1ccc(OC(F)(F)F)cc1)(c1ccc(OC(F)(F)F)cc1)C1CCN(Cc2cccs2)CC1
InChIInChI=1S/C25H23F6NO3S/c26-24(27,28)34-20-7-3-17(4-8-20)23(33,18-5-9-21(10-6-18)35-25(29,30)31)19-11-13-32(14-12-19)16-22-2-1-15-36-22/h1-10,15,19,33H,11-14,16H2
InChIKeyGDATUNITXPGIKS-UHFFFAOYSA-N
XLogP6.69
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of [1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol (CID 19040924) is [1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for [1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for [1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol is OC(c1ccc(OC(F)(F)F)cc1)(c1ccc(OC(F)(F)F)cc1)C1CCN(Cc2cccs2)CC1.
What is the InChIKey of [1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The InChIKey is GDATUNITXPGIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6NO3S/c26-24(27,28)34-20-7-3-17(4-8-20)23(33,18-5-9-21(10-6-18)35-25(29,30)31)19-11-13-32(14-12-19)16-22-2-1-15-36-22/h1-10,15,19,33H,11-14,16H2.
What are the key properties of [1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
[1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol has a molecular weight of 531.52 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(thiophen-2-ylmethyl)piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 19040924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).