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

C22H26F2N3O3+ — CID 91895762

IUPAC[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25F2N3O3/c23-17-7-5-15(6-8-17)14-1-3-16(4-2-14)19(21(29)26-10-12-28)20(25)22(30)27-11-9-18(24)13-27/h1-8,18-20,28H,9-13,25H2,(H,26,29)/p+1/t18-,19-,20-/m0/s1
InChIKeyCXBKOCPMGNFMOO-UFYCRDLUSA-O
MW418.46 g/mol
LogP0.87
Rot. Bonds7

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

[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895762) has the molecular formula C22H26F2N3O3+ and a molecular weight of 418.46 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium
PubChem CID91895762
Molecular FormulaC22H26F2N3O3+
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25F2N3O3/c23-17-7-5-15(6-8-17)14-1-3-16(4-2-14)19(21(29)26-10-12-28)20(25)22(30)27-11-9-18(24)13-27/h1-8,18-20,28H,9-13,25H2,(H,26,29)/p+1/t18-,19-,20-/m0/s1
InChIKeyCXBKOCPMGNFMOO-UFYCRDLUSA-O
XLogP0.87
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
(2S,3S)-3-amino-2-(4''-fluorobiphenyl-4-yl)-4-((S)-3-fluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide
CID 10250452
Phenylalanine derived inhibitor, 3
CID 23647691
Phenylalanine derived inhibitor, 4
CID 23647692
(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895750
(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895751
(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-(pyrrolidin-1-yl)butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895753
(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895754
(1S,2S)-1-carbamoyl-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895756
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-(methylcarbamoyl)-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895757
(1S,2S)-1-(ethylcarbamoyl)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895759
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(propan-2-ylcarbamoyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895760

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium (CID 91895762) is [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium is [NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium?
The InChIKey is CXBKOCPMGNFMOO-UFYCRDLUSA-O. The full InChI is InChI=1S/C22H25F2N3O3/c23-17-7-5-15(6-8-17)14-1-3-16(4-2-14)19(21(29)26-10-12-28)20(25)22(30)27-11-9-18(24)13-27/h1-8,18-20,28H,9-13,25H2,(H,26,29)/p+1/t18-,19-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium has a molecular weight of 418.46 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-hydroxyethylamino)-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).