(2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide

C21H23F2N3O2 — CID 10023086

IUPAC(2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)C1
InChIInChI=1S/C21H23F2N3O2/c1-25(2)20(27)18(19(24)21(28)26-11-17(23)12-26)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h3-10,17-19H,11-12,24H2,1-2H3/t18-,19-/m0/s1
InChIKeyACBMDPQWISSNFH-OALUTQOASA-N
MW387.43 g/mol
LogP2.17
Rot. Bonds5

About (2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide

(2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 10023086) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide
PubChem CID10023086
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name(2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)C1
InChIInChI=1S/C21H23F2N3O2/c1-25(2)20(27)18(19(24)21(28)26-11-17(23)12-26)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h3-10,17-19H,11-12,24H2,1-2H3/t18-,19-/m0/s1
InChIKeyACBMDPQWISSNFH-OALUTQOASA-N
XLogP2.17
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
CID 67555992
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide
CID 11720810
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
5-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-(4-fluorophenyl)pyridin-2-one
CID 23645425
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate
CID 23645395
2-amino-2-[4-(4-fluorophenyl)phenyl]acetic acid
CID 77129028
(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one
CID 163493251
2-amino-3-(4-fluorophenyl)-3-hydroxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 67501926
5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
CID 67553024
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
CID 10382757
(2S,3S)-2-amino-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 23645600
(2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
CID 23647714

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of (2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide (CID 10023086) is (2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for (2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for (2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)C1.
What is the InChIKey of (2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is ACBMDPQWISSNFH-OALUTQOASA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-25(2)20(27)18(19(24)21(28)26-11-17(23)12-26)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h3-10,17-19H,11-12,24H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide?
(2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 387.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 10023086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).