(2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C21H20F5N5O — CID 168826604

IUPAC(2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(Cc3ncc(F)cc3F)nn2)N1
InChIInChI=1S/C21H20F5N5O/c1-12-7-20(32,13-2-4-14(5-3-13)21(24,25)26)8-17(28-12)19-11-31(30-29-19)10-18-16(23)6-15(22)9-27-18/h2-6,9,11-12,17,28,32H,7-8,10H2,1H3/t12-,17-,20?/m0/s1
InChIKeyNRKOXPFISUPVGX-NYFSMQKNSA-N
MW453.42 g/mol
LogP3.72
Rot. Bonds4

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

(2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826604) has the molecular formula C21H20F5N5O and a molecular weight of 453.42 g/mol. Its IUPAC name is (2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826604
Molecular FormulaC21H20F5N5O
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name(2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(Cc3ncc(F)cc3F)nn2)N1
InChIInChI=1S/C21H20F5N5O/c1-12-7-20(32,13-2-4-14(5-3-13)21(24,25)26)8-17(28-12)19-11-31(30-29-19)10-18-16(23)6-15(22)9-27-18/h2-6,9,11-12,17,28,32H,7-8,10H2,1H3/t12-,17-,20?/m0/s1
InChIKeyNRKOXPFISUPVGX-NYFSMQKNSA-N
XLogP3.72
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 166626509
US10683290, Example 38
CID 155802706
US9802918, Example 67
CID 124089490
US9802918, Example 10
CID 124089569
US9802918, Example 105
CID 124089599
US9802918, Example 5
CID 124089611
US9802918, Example 7
CID 124089733
US9802918, Example 106
CID 124089774
US10683290, Example 7
CID 155802700
US10683290, Example 59
CID 155802720
US10683290, Example 39
CID 155802728
2-(4-Fluorophenyl)-4-(4-hydroxypiperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrrole
CID 9819174

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826604) is (2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(Cc3ncc(F)cc3F)nn2)N1.
What is the InChIKey of (2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is NRKOXPFISUPVGX-NYFSMQKNSA-N. The full InChI is InChI=1S/C21H20F5N5O/c1-12-7-20(32,13-2-4-14(5-3-13)21(24,25)26)8-17(28-12)19-11-31(30-29-19)10-18-16(23)6-15(22)9-27-18/h2-6,9,11-12,17,28,32H,7-8,10H2,1H3/t12-,17-,20?/m0/s1.
What are the key properties of (2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 453.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[1-[(3,5-difluoro-2-pyridinyl)methyl]triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).