(2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol

C17H20F6N4O — CID 168912898

IUPAC(2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol
SMILESC[C@H]1C[C@@](O)(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)C[C@@H](C2=CN(C)NN2)N1
InChIInChI=1S/C17H20F6N4O/c1-9-6-15(28,7-13(24-9)14-8-27(2)26-25-14)10-3-4-11(16(18,19)20)12(5-10)17(21,22)23/h3-5,8-9,13,24-26,28H,6-7H2,1-2H3/t9-,13-,15-/m0/s1
InChIKeyKDCMPLJWWUAKFG-FGEZKYSXSA-N
MW410.36 g/mol
LogP2.85
Rot. Bonds2

About (2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol

(2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol (PubChem CID 168912898) has the molecular formula C17H20F6N4O and a molecular weight of 410.36 g/mol. Its IUPAC name is (2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol
PubChem CID168912898
Molecular FormulaC17H20F6N4O
Molecular Weight410.36 g/mol
Exact Mass410.15
IUPAC Name(2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol
SMILESC[C@H]1C[C@@](O)(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)C[C@@H](C2=CN(C)NN2)N1
InChIInChI=1S/C17H20F6N4O/c1-9-6-15(28,7-13(24-9)14-8-27(2)26-25-14)10-3-4-11(16(18,19)20)12(5-10)17(21,22)23/h3-5,8-9,13,24-26,28H,6-7H2,1-2H3/t9-,13-,15-/m0/s1
InChIKeyKDCMPLJWWUAKFG-FGEZKYSXSA-N
XLogP2.85
TPSA59.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol
CID 168912827
(2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen
CID 168912780
(2S,6S)-2-methyl-4-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-4-ol
CID 168826647
2-methyl-6-(2-methyl-1H-imidazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826757
3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171964053
(2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826702
(2S,6S)-2-methyl-6-(3-methyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826693
(2S,6S)-2-methyl-6-(1,2-oxazol-3-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826686
(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826966
(2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
CID 170108176
(2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826834
(2S,6S)-2-methyl-6-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826833

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol?
The IUPAC name of (2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol (CID 168912898) is (2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol is C[C@H]1C[C@@](O)(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)C[C@@H](C2=CN(C)NN2)N1.
What is the InChIKey of (2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol?
The InChIKey is KDCMPLJWWUAKFG-FGEZKYSXSA-N. The full InChI is InChI=1S/C17H20F6N4O/c1-9-6-15(28,7-13(24-9)14-8-27(2)26-25-14)10-3-4-11(16(18,19)20)12(5-10)17(21,22)23/h3-5,8-9,13,24-26,28H,6-7H2,1-2H3/t9-,13-,15-/m0/s1.
What are the key properties of (2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol?
(2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol has a molecular weight of 410.36 g/mol, XLogP of 2.85, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol is sourced from PubChem (CID 168912898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).