(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C19H23F3N4O — CID 168826610

IUPAC(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC=CCN1[C@@H](C)C[C@@](O)(c2ccc(C(F)(F)F)cc2)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C19H23F3N4O/c1-4-9-26-13(2)10-18(27,11-17(26)16-12-25(3)24-23-16)14-5-7-15(8-6-14)19(20,21)22/h4-8,12-13,17,27H,1,9-11H2,2-3H3/t13-,17-,18-/m0/s1
InChIKeyXPBMMUBIKMADJJ-KKXDTOCCSA-N
MW380.41 g/mol
LogP3.43
Rot. Bonds4

About (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826610) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826610
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC=CCN1[C@@H](C)C[C@@](O)(c2ccc(C(F)(F)F)cc2)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C19H23F3N4O/c1-4-9-26-13(2)10-18(27,11-17(26)16-12-25(3)24-23-16)14-5-7-15(8-6-14)19(20,21)22/h4-8,12-13,17,27H,1,9-11H2,2-3H3/t13-,17-,18-/m0/s1
InChIKeyXPBMMUBIKMADJJ-KKXDTOCCSA-N
XLogP3.43
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

alpha7 Agonists 19q
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alpha7 Agonists 19t
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1-(2,4-Difluorophenyl)-1-[4-[1-(4-fluorophenyl)prop-1-en-2-yl]triazol-1-yl]ethanol
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3-[1-[[1-(4,4-Difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenol
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3-[1-[[1-[4-(Trifluoromethyl)cyclohexyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
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3-[1-[[1-[4-(Difluoromethyl)cyclohexyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
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(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
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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826610) is (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is C=CCN1[C@@H](C)C[C@@](O)(c2ccc(C(F)(F)F)cc2)C[C@H]1c1cn(C)nn1.
What is the InChIKey of (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is XPBMMUBIKMADJJ-KKXDTOCCSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-4-9-26-13(2)10-18(27,11-17(26)16-12-25(3)24-23-16)14-5-7-15(8-6-14)19(20,21)22/h4-8,12-13,17,27H,1,9-11H2,2-3H3/t13-,17-,18-/m0/s1.
What are the key properties of (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 380.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).