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

C22H28F3N5O2 — CID 168826626

IUPAC2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC(=O)N3CCCCC3)nn2)N1
InChIInChI=1S/C22H28F3N5O2/c1-15-11-21(32,16-5-7-17(8-6-16)22(23,24)25)12-18(26-15)19-13-30(28-27-19)14-20(31)29-9-3-2-4-10-29/h5-8,13,15,18,26,32H,2-4,9-12,14H2,1H3/t15-,18-,21?/m0/s1
InChIKeyNNPLIZUTUMBVAJ-QUYBDAQXSA-N
MW451.49 g/mol
LogP3.01
Rot. Bonds4

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

2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 168826626) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID168826626
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC(=O)N3CCCCC3)nn2)N1
InChIInChI=1S/C22H28F3N5O2/c1-15-11-21(32,16-5-7-17(8-6-16)22(23,24)25)12-18(26-15)19-13-30(28-27-19)14-20(31)29-9-3-2-4-10-29/h5-8,13,15,18,26,32H,2-4,9-12,14H2,1H3/t15-,18-,21?/m0/s1
InChIKeyNNPLIZUTUMBVAJ-QUYBDAQXSA-N
XLogP3.01
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826601
(2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826603
(2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826604
5-[[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]methyl]piperidin-2-one
CID 168826607
methyl 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate
CID 168826608
2-methyl-6-(2H-triazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826609
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826610
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826611
(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol
CID 168826612
(2S,6S)-2-[1-[(3S)-4-hydroxy-3-methylbutyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826617
3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide
CID 168826621
(2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone (CID 168826626) is 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CC(=O)N3CCCCC3)nn2)N1.
What is the InChIKey of 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is NNPLIZUTUMBVAJ-QUYBDAQXSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-15-11-21(32,16-5-7-17(8-6-16)22(23,24)25)12-18(26-15)19-13-30(28-27-19)14-20(31)29-9-3-2-4-10-29/h5-8,13,15,18,26,32H,2-4,9-12,14H2,1H3/t15-,18-,21?/m0/s1.
What are the key properties of 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone?
2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 451.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 168826626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).