(2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C20H25F3N4O — CID 168826665

IUPAC(2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC3CCC3)nn2)N1
InChIInChI=1S/C20H25F3N4O/c1-13-9-19(28,15-5-7-16(8-6-15)20(21,22)23)10-17(24-13)18-12-27(26-25-18)11-14-3-2-4-14/h5-8,12-14,17,24,28H,2-4,9-11H2,1H3/t13-,17-,19?/m0/s1
InChIKeyLQLLXVHYSQPVMC-PJQJERBESA-N
MW394.44 g/mol
LogP3.80
Rot. Bonds4

About (2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826665) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is (2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826665
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name(2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC3CCC3)nn2)N1
InChIInChI=1S/C20H25F3N4O/c1-13-9-19(28,15-5-7-16(8-6-15)20(21,22)23)10-17(24-13)18-12-27(26-25-18)11-14-3-2-4-14/h5-8,12-14,17,24,28H,2-4,9-11H2,1H3/t13-,17-,19?/m0/s1
InChIKeyLQLLXVHYSQPVMC-PJQJERBESA-N
XLogP3.80
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826665) is (2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC3CCC3)nn2)N1.
What is the InChIKey of (2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is LQLLXVHYSQPVMC-PJQJERBESA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-13-9-19(28,15-5-7-16(8-6-15)20(21,22)23)10-17(24-13)18-12-27(26-25-18)11-14-3-2-4-14/h5-8,12-14,17,24,28H,2-4,9-11H2,1H3/t13-,17-,19?/m0/s1.
What are the key properties of (2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 394.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).