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

C23H28F2N3O2+ — CID 91895764

IUPAC[(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H27F2N3O2/c1-3-27(2)22(29)20(21(26)23(30)28-13-12-19(25)14-28)17-6-4-15(5-7-17)16-8-10-18(24)11-9-16/h4-11,19-21H,3,12-14,26H2,1-2H3/p+1/t19-,20-,21-/m0/s1
InChIKeyLQQDCUFPVNODMD-ACRUOGEOSA-O
MW416.49 g/mol
LogP2.24
Rot. Bonds6

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

[(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895764) has the molecular formula C23H28F2N3O2+ and a molecular weight of 416.49 g/mol. Its IUPAC name is [(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895764
Molecular FormulaC23H28F2N3O2+
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name[(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H27F2N3O2/c1-3-27(2)22(29)20(21(26)23(30)28-13-12-19(25)14-28)17-6-4-15(5-7-17)16-8-10-18(24)11-9-16/h4-11,19-21H,3,12-14,26H2,1-2H3/p+1/t19-,20-,21-/m0/s1
InChIKeyLQQDCUFPVNODMD-ACRUOGEOSA-O
XLogP2.24
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 91895764) is [(2S,3S)-4-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is CCN(C)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-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is LQQDCUFPVNODMD-ACRUOGEOSA-O. The full InChI is InChI=1S/C23H27F2N3O2/c1-3-27(2)22(29)20(21(26)23(30)28-13-12-19(25)14-28)17-6-4-15(5-7-17)16-8-10-18(24)11-9-16/h4-11,19-21H,3,12-14,26H2,1-2H3/p+1/t19-,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 416.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[ethyl(methyl)amino]-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).