4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide

C34H40F3N7O2 — CID 130315644

IUPAC4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide
SMILESCc1ccc(C2(CO)CCN(c3cccn4nc(Nc5ccc(C(=O)NCC6CCN(CC(F)(F)F)CC6)cc5)nc34)CC2)cc1
InChIInChI=1S/C34H40F3N7O2/c1-24-4-8-27(9-5-24)33(23-45)14-19-43(20-15-33)29-3-2-16-44-30(29)40-32(41-44)39-28-10-6-26(7-11-28)31(46)38-21-25-12-17-42(18-13-25)22-34(35,36)37/h2-11,16,25,45H,12-15,17-23H2,1H3,(H,38,46)(H,39,41)
InChIKeyZJIBGYVYNHSKQI-UHFFFAOYSA-N
MW635.74 g/mol
LogP5.32
Rot. Bonds9

About 4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide

4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide (PubChem CID 130315644) has the molecular formula C34H40F3N7O2 and a molecular weight of 635.74 g/mol. Its IUPAC name is 4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide
PubChem CID130315644
Molecular FormulaC34H40F3N7O2
Molecular Weight635.74 g/mol
Exact Mass635.32
IUPAC Name4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide
SMILESCc1ccc(C2(CO)CCN(c3cccn4nc(Nc5ccc(C(=O)NCC6CCN(CC(F)(F)F)CC6)cc5)nc34)CC2)cc1
InChIInChI=1S/C34H40F3N7O2/c1-24-4-8-27(9-5-24)33(23-45)14-19-43(20-15-33)29-3-2-16-44-30(29)40-32(41-44)39-28-10-6-26(7-11-28)31(46)38-21-25-12-17-42(18-13-25)22-34(35,36)37/h2-11,16,25,45H,12-15,17-23H2,1H3,(H,38,46)(H,39,41)
InChIKeyZJIBGYVYNHSKQI-UHFFFAOYSA-N
XLogP5.32
TPSA98.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide (CID 130315644) is 4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide is Cc1ccc(C2(CO)CCN(c3cccn4nc(Nc5ccc(C(=O)NCC6CCN(CC(F)(F)F)CC6)cc5)nc34)CC2)cc1.
What is the InChIKey of 4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is ZJIBGYVYNHSKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O2/c1-24-4-8-27(9-5-24)33(23-45)14-19-43(20-15-33)29-3-2-16-44-30(29)40-32(41-44)39-28-10-6-26(7-11-28)31(46)38-21-25-12-17-42(18-13-25)22-34(35,36)37/h2-11,16,25,45H,12-15,17-23H2,1H3,(H,38,46)(H,39,41).
What are the key properties of 4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 635.74 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 130315644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).