[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium

C23H29FN3O2+ — CID 91895779

IUPAC[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCCCC1
InChIInChI=1S/C23H28FN3O2/c1-26(2)22(28)20(21(25)23(29)27-14-4-3-5-15-27)18-8-6-16(7-9-18)17-10-12-19(24)13-11-17/h6-13,20-21H,3-5,14-15,25H2,1-2H3/p+1/t20-,21-/m0/s1
InChIKeyZELLRCGESFMDBO-SFTDATJTSA-O
MW398.50 g/mol
LogP2.29
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium (PubChem CID 91895779) has the molecular formula C23H29FN3O2+ and a molecular weight of 398.50 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium
PubChem CID91895779
Molecular FormulaC23H29FN3O2+
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCCCC1
InChIInChI=1S/C23H28FN3O2/c1-26(2)22(28)20(21(25)23(29)27-14-4-3-5-15-27)18-8-6-16(7-9-18)17-10-12-19(24)13-11-17/h6-13,20-21H,3-5,14-15,25H2,1-2H3/p+1/t20-,21-/m0/s1
InChIKeyZELLRCGESFMDBO-SFTDATJTSA-O
XLogP2.29
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium (CID 91895779) is [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCCCC1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium?
The InChIKey is ZELLRCGESFMDBO-SFTDATJTSA-O. The full InChI is InChI=1S/C23H28FN3O2/c1-26(2)22(28)20(21(25)23(29)27-14-4-3-5-15-27)18-8-6-16(7-9-18)17-10-12-19(24)13-11-17/h6-13,20-21H,3-5,14-15,25H2,1-2H3/p+1/t20-,21-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium has a molecular weight of 398.50 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]azanium is sourced from PubChem (CID 91895779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).