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

C21H25F3N6O — CID 168826603

IUPAC(2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCCn1cc(Cn2cc([C@@H]3CC(O)(c4ccc(C(F)(F)F)cc4)C[C@H](C)N3)nn2)cn1
InChIInChI=1S/C21H25F3N6O/c1-3-29-11-15(10-25-29)12-30-13-19(27-28-30)18-9-20(31,8-14(2)26-18)16-4-6-17(7-5-16)21(22,23)24/h4-7,10-11,13-14,18,26,31H,3,8-9,12H2,1-2H3/t14-,18-,20?/m0/s1
InChIKeyYKJHKLRPPBWLFO-KEXXGOCASA-N
MW434.47 g/mol
LogP3.26
Rot. Bonds5

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

(2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826603) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826603
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name(2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCCn1cc(Cn2cc([C@@H]3CC(O)(c4ccc(C(F)(F)F)cc4)C[C@H](C)N3)nn2)cn1
InChIInChI=1S/C21H25F3N6O/c1-3-29-11-15(10-25-29)12-30-13-19(27-28-30)18-9-20(31,8-14(2)26-18)16-4-6-17(7-5-16)21(22,23)24/h4-7,10-11,13-14,18,26,31H,3,8-9,12H2,1-2H3/t14-,18-,20?/m0/s1
InChIKeyYKJHKLRPPBWLFO-KEXXGOCASA-N
XLogP3.26
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US12286435, Code LB83
CID 155043516
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
CID 140670914
CID 140670914
2-[2-piperidin-4-yl-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazol-6-yl]propan-2-ol
CID 152408503
4-(3,4-Difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-4-yl]piperidin-4-ol
CID 155263837
1,1,1-trifluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol
CID 164166643
(R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
CID 166525594
(2S,6S)-2-methyl-6-[1-(pyridazin-3-ylmethyl)triazol-4-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826601

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826603) is (2S,6S)-2-[1-[(1-ethylpyrazol-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-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is CCn1cc(Cn2cc([C@@H]3CC(O)(c4ccc(C(F)(F)F)cc4)C[C@H](C)N3)nn2)cn1.
What is the InChIKey of (2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is YKJHKLRPPBWLFO-KEXXGOCASA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-3-29-11-15(10-25-29)12-30-13-19(27-28-30)18-9-20(31,8-14(2)26-18)16-4-6-17(7-5-16)21(22,23)24/h4-7,10-11,13-14,18,26,31H,3,8-9,12H2,1-2H3/t14-,18-,20?/m0/s1.
What are the key properties of (2S,6S)-2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-[1-[(1-ethylpyrazol-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 3.26, 5 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-ethylpyrazol-4-yl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).