[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone

C23H23F3N4O2 — CID 25375433

IUPAC[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CCc2ccccc2)nn1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N4O2/c24-23(25,26)19-8-4-7-18(15-19)22(32)10-13-29(14-11-22)21(31)20-16-30(28-27-20)12-9-17-5-2-1-3-6-17/h1-8,15-16,32H,9-14H2
InChIKeyRROZYDNSGPPKKR-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.66
Rot. Bonds5

About [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone

[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone (PubChem CID 25375433) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone
PubChem CID25375433
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CCc2ccccc2)nn1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N4O2/c24-23(25,26)19-8-4-7-18(15-19)22(32)10-13-29(14-11-22)21(31)20-16-30(28-27-20)12-9-17-5-2-1-3-6-17/h1-8,15-16,32H,9-14H2
InChIKeyRROZYDNSGPPKKR-UHFFFAOYSA-N
XLogP3.66
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone?
The IUPAC name of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone (CID 25375433) is [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone?
The canonical SMILES for [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone is O=C(c1cn(CCc2ccccc2)nn1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone?
The InChIKey is RROZYDNSGPPKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c24-23(25,26)19-8-4-7-18(15-19)22(32)10-13-29(14-11-22)21(31)20-16-30(28-27-20)12-9-17-5-2-1-3-6-17/h1-8,15-16,32H,9-14H2.
What are the key properties of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone?
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone has a molecular weight of 444.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone is sourced from PubChem (CID 25375433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).