(2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C20H27F3N4O2 — CID 168826679

IUPAC(2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)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(CCC(C)(C)O)nn2)N1
InChIInChI=1S/C20H27F3N4O2/c1-13-10-19(29,14-4-6-15(7-5-14)20(21,22)23)11-16(24-13)17-12-27(26-25-17)9-8-18(2,3)28/h4-7,12-13,16,24,28-29H,8-11H2,1-3H3/t13-,16-,19?/m0/s1
InChIKeyJSRVJMPEUWCXGP-OHWIQJHBSA-N
MW412.46 g/mol
LogP3.16
Rot. Bonds5

About (2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826679) has the molecular formula C20H27F3N4O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is (2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826679
Molecular FormulaC20H27F3N4O2
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC Name(2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)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(CCC(C)(C)O)nn2)N1
InChIInChI=1S/C20H27F3N4O2/c1-13-10-19(29,14-4-6-15(7-5-14)20(21,22)23)11-16(24-13)17-12-27(26-25-17)9-8-18(2,3)28/h4-7,12-13,16,24,28-29H,8-11H2,1-3H3/t13-,16-,19?/m0/s1
InChIKeyJSRVJMPEUWCXGP-OHWIQJHBSA-N
XLogP3.16
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826679) is (2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)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(CCC(C)(C)O)nn2)N1.
What is the InChIKey of (2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is JSRVJMPEUWCXGP-OHWIQJHBSA-N. The full InChI is InChI=1S/C20H27F3N4O2/c1-13-10-19(29,14-4-6-15(7-5-14)20(21,22)23)11-16(24-13)17-12-27(26-25-17)9-8-18(2,3)28/h4-7,12-13,16,24,28-29H,8-11H2,1-3H3/t13-,16-,19?/m0/s1.
What are the key properties of (2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 412.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).