[(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

C24H30F2N3O2+ — CID 91895765

IUPAC[(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCCN(CC)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C24H29F2N3O2/c1-3-28(4-2)23(30)21(22(27)24(31)29-14-13-20(26)15-29)18-7-5-16(6-8-18)17-9-11-19(25)12-10-17/h5-12,20-22H,3-4,13-15,27H2,1-2H3/p+1/t20-,21-,22-/m0/s1
InChIKeyRUKDLYKEQAGMLB-FKBYEOEOSA-O
MW430.52 g/mol
LogP2.63
Rot. Bonds7

About [(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895765) has the molecular formula C24H30F2N3O2+ and a molecular weight of 430.52 g/mol. Its IUPAC name is [(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895765
Molecular FormulaC24H30F2N3O2+
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name[(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCCN(CC)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C24H29F2N3O2/c1-3-28(4-2)23(30)21(22(27)24(31)29-14-13-20(26)15-29)18-7-5-16(6-8-18)17-9-11-19(25)12-10-17/h5-12,20-22H,3-4,13-15,27H2,1-2H3/p+1/t20-,21-,22-/m0/s1
InChIKeyRUKDLYKEQAGMLB-FKBYEOEOSA-O
XLogP2.63
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 91895765) is [(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is CCN(CC)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is RUKDLYKEQAGMLB-FKBYEOEOSA-O. The full InChI is InChI=1S/C24H29F2N3O2/c1-3-28(4-2)23(30)21(22(27)24(31)29-14-13-20(26)15-29)18-7-5-16(6-8-18)17-9-11-19(25)12-10-17/h5-12,20-22H,3-4,13-15,27H2,1-2H3/p+1/t20-,21-,22-/m0/s1.
What are the key properties of [(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 430.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(diethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).