(3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one

C22H23F3N4O — CID 58431910

IUPAC(3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one
SMILESO=C(C[C@H](Cc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12)C1CCNCC1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)18-6-7-20-27-28-21(29(20)14-18)17(12-15-4-2-1-3-5-15)13-19(30)16-8-10-26-11-9-16/h1-7,14,16-17,26H,8-13H2/t17-/m0/s1
InChIKeyQFKKUWTXPDHFHK-KRWDZBQOSA-N
MW416.45 g/mol
LogP4.03
Rot. Bonds6

About (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one

(3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one (PubChem CID 58431910) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one
PubChem CID58431910
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name(3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one
SMILESO=C(C[C@H](Cc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12)C1CCNCC1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)18-6-7-20-27-28-21(29(20)14-18)17(12-15-4-2-1-3-5-15)13-19(30)16-8-10-26-11-9-16/h1-7,14,16-17,26H,8-13H2/t17-/m0/s1
InChIKeyQFKKUWTXPDHFHK-KRWDZBQOSA-N
XLogP4.03
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?
The IUPAC name of (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one (CID 58431910) is (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one.
What is the SMILES notation for (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?
The canonical SMILES for (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one is O=C(C[C@H](Cc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12)C1CCNCC1.
What is the InChIKey of (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?
The InChIKey is QFKKUWTXPDHFHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23F3N4O/c23-22(24,25)18-6-7-20-27-28-21(29(20)14-18)17(12-15-4-2-1-3-5-15)13-19(30)16-8-10-26-11-9-16/h1-7,14,16-17,26H,8-13H2/t17-/m0/s1.
What are the key properties of (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?
(3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one has a molecular weight of 416.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-phenyl-1-piperidin-4-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one is sourced from PubChem (CID 58431910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).