7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C23H26FN5 — CID 95834000

IUPAC7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFc1cccc(-c2ccc(CN3CCn4c(nnc4[C@@H]4CCCCN4)C3)cc2)c1
InChIInChI=1S/C23H26FN5/c24-20-5-3-4-19(14-20)18-9-7-17(8-10-18)15-28-12-13-29-22(16-28)26-27-23(29)21-6-1-2-11-25-21/h3-5,7-10,14,21,25H,1-2,6,11-13,15-16H2/t21-/m0/s1
InChIKeyPCEFFWMUGFSHHV-NRFANRHFSA-N
MW391.49 g/mol
LogP3.91
Rot. Bonds4

About 7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 95834000) has the molecular formula C23H26FN5 and a molecular weight of 391.49 g/mol. Its IUPAC name is 7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID95834000
Molecular FormulaC23H26FN5
Molecular Weight391.49 g/mol
Exact Mass391.22
IUPAC Name7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFc1cccc(-c2ccc(CN3CCn4c(nnc4[C@@H]4CCCCN4)C3)cc2)c1
InChIInChI=1S/C23H26FN5/c24-20-5-3-4-19(14-20)18-9-7-17(8-10-18)15-28-12-13-29-22(16-28)26-27-23(29)21-6-1-2-11-25-21/h3-5,7-10,14,21,25H,1-2,6,11-13,15-16H2/t21-/m0/s1
InChIKeyPCEFFWMUGFSHHV-NRFANRHFSA-N
XLogP3.91
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 95834000) is 7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is Fc1cccc(-c2ccc(CN3CCn4c(nnc4[C@@H]4CCCCN4)C3)cc2)c1.
What is the InChIKey of 7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is PCEFFWMUGFSHHV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26FN5/c24-20-5-3-4-19(14-20)18-9-7-17(8-10-18)15-28-12-13-29-22(16-28)26-27-23(29)21-6-1-2-11-25-21/h3-5,7-10,14,21,25H,1-2,6,11-13,15-16H2/t21-/m0/s1.
What are the key properties of 7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 391.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(3-fluorophenyl)phenyl]methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 95834000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).