(2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C21H25F3N6O — CID 168826606

IUPAC(2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1c(Cn2cc([C@@H]3CC(O)(c4ccc(C(F)(F)F)cc4)C[C@H](C)N3)nn2)cnn1C
InChIInChI=1S/C21H25F3N6O/c1-13-8-20(31,16-4-6-17(7-5-16)21(22,23)24)9-18(26-13)19-12-30(28-27-19)11-15-10-25-29(3)14(15)2/h4-7,10,12-13,18,26,31H,8-9,11H2,1-3H3/t13-,18-,20?/m0/s1
InChIKeyRQSAYYKOAUFVHY-TWRQCCBLSA-N
MW434.47 g/mol
LogP3.09
Rot. Bonds4

About (2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826606) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826606
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name(2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1c(Cn2cc([C@@H]3CC(O)(c4ccc(C(F)(F)F)cc4)C[C@H](C)N3)nn2)cnn1C
InChIInChI=1S/C21H25F3N6O/c1-13-8-20(31,16-4-6-17(7-5-16)21(22,23)24)9-18(26-13)19-12-30(28-27-19)11-15-10-25-29(3)14(15)2/h4-7,10,12-13,18,26,31H,8-9,11H2,1-3H3/t13-,18-,20?/m0/s1
InChIKeyRQSAYYKOAUFVHY-TWRQCCBLSA-N
XLogP3.09
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-3-(1-pyrrolidinyl)hexahydro-4-pyridinol
CID 87053364
US12286435, Code LB83
CID 155043516
1-[(1,3-Dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 156601718
8-[(1-Ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673727
2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-pyrazol-5-yl)-1-[5-(triazol-2-yl)pyridin-2-yl]propan-2-ol
CID 71143715
2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-pyrazol-5-yl)-1-[5-(triazol-1-yl)pyridin-2-yl]propan-2-ol
CID 71143803
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-2-pyridinyl]-3-(1H-pyrazol-5-yl)propan-2-ol
CID 89349669
CID 123476764
CID 123476764
2-(2,4-Difluorophenyl)-1-(4-ethyltriazol-1-yl)-3-pyrazol-1-ylpropan-2-ol
CID 135208992
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-pyridinyl]-3-(1H-pyrazol-5-yl)propan-2-ol
CID 137426963
CID 140670914
CID 140670914
2-[5-[1-(ethylamino)ethenyl]-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[3,4-b]pyridin-5-ol
CID 144222444

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826606) is (2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is Cc1c(Cn2cc([C@@H]3CC(O)(c4ccc(C(F)(F)F)cc4)C[C@H](C)N3)nn2)cnn1C.
What is the InChIKey of (2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is RQSAYYKOAUFVHY-TWRQCCBLSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-13-8-20(31,16-4-6-17(7-5-16)21(22,23)24)9-18(26-13)19-12-30(28-27-19)11-15-10-25-29(3)14(15)2/h4-7,10,12-13,18,26,31H,8-9,11H2,1-3H3/t13-,18-,20?/m0/s1.
What are the key properties of (2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 434.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).