1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol

C27H29F3N6O — CID 155099252

IUPAC1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESNc1cc(C(CCCN2CCC(c3cccc(C(F)(F)F)c3)C(O)C2)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C27H29F3N6O/c28-27(29,30)19-9-4-8-18(14-19)21-11-13-36(16-23(21)37)12-5-10-20(17-6-2-1-3-7-17)22-15-24(31)32-26-25(22)33-35-34-26/h1-4,6-9,14-15,20-21,23,37H,5,10-13,16H2,(H3,31,32,33,34,35)
InChIKeySLBWMXBXJVKPSK-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.72
Rot. Bonds7

About 1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol

1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol (PubChem CID 155099252) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
PubChem CID155099252
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC Name1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESNc1cc(C(CCCN2CCC(c3cccc(C(F)(F)F)c3)C(O)C2)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C27H29F3N6O/c28-27(29,30)19-9-4-8-18(14-19)21-11-13-36(16-23(21)37)12-5-10-20(17-6-2-1-3-7-17)22-15-24(31)32-26-25(22)33-35-34-26/h1-4,6-9,14-15,20-21,23,37H,5,10-13,16H2,(H3,31,32,33,34,35)
InChIKeySLBWMXBXJVKPSK-UHFFFAOYSA-N
XLogP4.72
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(1R)-1-phenyl-4-(4-phenylpiperidin-1-yl)butyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431915
7-[(1R)-1-phenyl-3-[[(3R,6S)-6-phenyloxan-3-yl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162643421
1-[[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-3-ol
CID 71187132
2-[8-Amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]ethanol
CID 121426201
US11161850, Example 126
CID 146307143
US11161850, Example 94
CID 146320943
trans-1-((1-Methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl)-4-(4-(trifluoromethyl)phenyl)piperidin-3-ol
CID 25009468
1-[4-(2-hydroxyethyl)phenyl]-3-{4-[7-morpholin-4-yl-3-(2,2,2-trifluoroethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]phenyl}urea
CID 44123863
[3-Amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol
CID 44555653
2-[3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]ethanol
CID 132271574
[1-[[8-Amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl]methanol
CID 134296177
2-(2-Aminoethyl)-6-[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]hexan-1-ol
CID 139514175

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
The IUPAC name of 1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol (CID 155099252) is 1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol.
What is the SMILES notation for 1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
The canonical SMILES for 1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol is Nc1cc(C(CCCN2CCC(c3cccc(C(F)(F)F)c3)C(O)C2)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
The InChIKey is SLBWMXBXJVKPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c28-27(29,30)19-9-4-8-18(14-19)21-11-13-36(16-23(21)37)12-5-10-20(17-6-2-1-3-7-17)22-15-24(31)32-26-25(22)33-35-34-26/h1-4,6-9,14-15,20-21,23,37H,5,10-13,16H2,(H3,31,32,33,34,35).
What are the key properties of 1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol has a molecular weight of 510.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol is sourced from PubChem (CID 155099252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).