2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride

C20H27ClFN5O — CID 120823460

IUPAC2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCC(C)(C(=O)N1CCC(c2nnc3n2CCNC3)CC1)c1cccc(F)c1.Cl
InChIInChI=1S/C20H26FN5O.ClH/c1-20(2,15-4-3-5-16(21)12-15)19(27)25-9-6-14(7-10-25)18-24-23-17-13-22-8-11-26(17)18;/h3-5,12,14,22H,6-11,13H2,1-2H3;1H
InChIKeyGOLNQGIKQGLAGC-UHFFFAOYSA-N
MW407.92 g/mol
LogP2.63
Rot. Bonds3

About 2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride

2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 120823460) has the molecular formula C20H27ClFN5O and a molecular weight of 407.92 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID120823460
Molecular FormulaC20H27ClFN5O
Molecular Weight407.92 g/mol
Exact Mass407.19
IUPAC Name2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCC(C)(C(=O)N1CCC(c2nnc3n2CCNC3)CC1)c1cccc(F)c1.Cl
InChIInChI=1S/C20H26FN5O.ClH/c1-20(2,15-4-3-5-16(21)12-15)19(27)25-9-6-14(7-10-25)18-24-23-17-13-22-8-11-26(17)18;/h3-5,12,14,22H,6-11,13H2,1-2H3;1H
InChIKeyGOLNQGIKQGLAGC-UHFFFAOYSA-N
XLogP2.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120823741
3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120824205
3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 120824206
2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119560156
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 120823255
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 120823397
[3-(dimethylamino)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823752
(4-fluoro-3-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120822901
[3-(difluoromethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823862
2-(4-fluorophenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 120823602
[4-(dimethylamino)-2-fluorophenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823974
(2-methyl-5-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824065

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride (CID 120823460) is 2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride is CC(C)(C(=O)N1CCC(c2nnc3n2CCNC3)CC1)c1cccc(F)c1.Cl.
What is the InChIKey of 2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is GOLNQGIKQGLAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O.ClH/c1-20(2,15-4-3-5-16(21)12-15)19(27)25-9-6-14(7-10-25)18-24-23-17-13-22-8-11-26(17)18;/h3-5,12,14,22H,6-11,13H2,1-2H3;1H.
What are the key properties of 2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride?
2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 407.92 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120823460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).