(2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol

C15H18ClFN4O — CID 168826938

IUPAC(2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
SMILESC[C@H]1C[C@@](O)(c2ccc(Cl)cc2F)C[C@@H](c2cn(C)nn2)N1
InChIInChI=1S/C15H18ClFN4O/c1-9-6-15(22,11-4-3-10(16)5-12(11)17)7-13(18-9)14-8-21(2)20-19-14/h3-5,8-9,13,18,22H,6-7H2,1-2H3/t9-,13-,15-/m0/s1
InChIKeyQXYKANIXKYKTSG-FGEZKYSXSA-N
MW324.79 g/mol
LogP2.31
Rot. Bonds2

About (2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol

(2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol (PubChem CID 168826938) has the molecular formula C15H18ClFN4O and a molecular weight of 324.79 g/mol. Its IUPAC name is (2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
PubChem CID168826938
Molecular FormulaC15H18ClFN4O
Molecular Weight324.79 g/mol
Exact Mass324.12
IUPAC Name(2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
SMILESC[C@H]1C[C@@](O)(c2ccc(Cl)cc2F)C[C@@H](c2cn(C)nn2)N1
InChIInChI=1S/C15H18ClFN4O/c1-9-6-15(22,11-4-3-10(16)5-12(11)17)7-13(18-9)14-8-21(2)20-19-14/h3-5,8-9,13,18,22H,6-7H2,1-2H3/t9-,13-,15-/m0/s1
InChIKeyQXYKANIXKYKTSG-FGEZKYSXSA-N
XLogP2.31
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol
CID 168826613
(2S,6S)-2-[1-[(3S)-4-hydroxy-3-methylbutyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826617
(2S,4S,6S)-4-(4-chloro-3-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
CID 168826631
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826636
2-(Methoxymethyl)-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826638
(2S,6S)-2-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826651
(2S,6S)-2-methyl-6-[1-(oxan-4-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826653
(2S,6S)-2-[1-(cyclobutylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826665
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol
CID 168826666
2-(Difluoromethyl)-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826671

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The IUPAC name of (2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol (CID 168826938) is (2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol is C[C@H]1C[C@@](O)(c2ccc(Cl)cc2F)C[C@@H](c2cn(C)nn2)N1.
What is the InChIKey of (2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The InChIKey is QXYKANIXKYKTSG-FGEZKYSXSA-N. The full InChI is InChI=1S/C15H18ClFN4O/c1-9-6-15(22,11-4-3-10(16)5-12(11)17)7-13(18-9)14-8-21(2)20-19-14/h3-5,8-9,13,18,22H,6-7H2,1-2H3/t9-,13-,15-/m0/s1.
What are the key properties of (2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
(2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol has a molecular weight of 324.79 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-(4-chloro-2-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol is sourced from PubChem (CID 168826938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).