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

C22H26F2N3O2+ — CID 91895759

IUPAC[(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCCNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H25F2N3O2/c1-2-26-21(28)19(20(25)22(29)27-12-11-18(24)13-27)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-20H,2,11-13,25H2,1H3,(H,26,28)/p+1/t18-,19-,20-/m0/s1
InChIKeyROYKPCURWQRRMS-UFYCRDLUSA-O
MW402.47 g/mol
LogP1.89
Rot. Bonds6

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

[(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895759) has the molecular formula C22H26F2N3O2+ and a molecular weight of 402.47 g/mol. Its IUPAC name is [(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895759
Molecular FormulaC22H26F2N3O2+
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name[(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCCNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H25F2N3O2/c1-2-26-21(28)19(20(25)22(29)27-12-11-18(24)13-27)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-20H,2,11-13,25H2,1H3,(H,26,28)/p+1/t18-,19-,20-/m0/s1
InChIKeyROYKPCURWQRRMS-UFYCRDLUSA-O
XLogP1.89
TPSA77.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 91895759) is [(2S,3S)-4-(ethylamino)-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-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is CCNC(=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-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is ROYKPCURWQRRMS-UFYCRDLUSA-O. The full InChI is InChI=1S/C22H25F2N3O2/c1-2-26-21(28)19(20(25)22(29)27-12-11-18(24)13-27)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-20H,2,11-13,25H2,1H3,(H,26,28)/p+1/t18-,19-,20-/m0/s1.
What are the key properties of [(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 402.47 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(ethylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).