(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one

C24H26FN3OS — CID 7296339

IUPAC(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C24H26FN3OS/c1-15-7-6-8-16(2)28(15)24(29)17(3)30-23-21-10-5-4-9-20(21)22(26-27-23)18-11-13-19(25)14-12-18/h4-5,9-17H,6-8H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyLFLGDNGSLROOBM-YESZJQIVSA-N
MW423.56 g/mol
LogP5.71
Rot. Bonds4

About (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one

(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one (PubChem CID 7296339) has the molecular formula C24H26FN3OS and a molecular weight of 423.56 g/mol. Its IUPAC name is (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one
PubChem CID7296339
Molecular FormulaC24H26FN3OS
Molecular Weight423.56 g/mol
Exact Mass423.18
IUPAC Name(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C24H26FN3OS/c1-15-7-6-8-16(2)28(15)24(29)17(3)30-23-21-10-5-4-9-20(21)22(26-27-23)18-11-13-19(25)14-12-18/h4-5,9-17H,6-8H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyLFLGDNGSLROOBM-YESZJQIVSA-N
XLogP5.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 7239456
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7296297
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7239451
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 6411346
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 42969500
(2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7173202
N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 46622289
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7465454
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7465456
N-cyclopropyl-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 39522568
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
CID 41157144
1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone
CID 7296351

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one (CID 7296339) is (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one is C[C@@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one?
The InChIKey is LFLGDNGSLROOBM-YESZJQIVSA-N. The full InChI is InChI=1S/C24H26FN3OS/c1-15-7-6-8-16(2)28(15)24(29)17(3)30-23-21-10-5-4-9-20(21)22(26-27-23)18-11-13-19(25)14-12-18/h4-5,9-17H,6-8H2,1-3H3/t15-,16-,17+/m0/s1.
What are the key properties of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one?
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one has a molecular weight of 423.56 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one is sourced from PubChem (CID 7296339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).