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

C22H25F2N3O2 — CID 10250452

IUPAC(2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H25F2N3O2/c1-26(2)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,11-13,25H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeyYPGNHGMZLLVIHB-UFYCRDLUSA-N
MW401.46 g/mol
LogP2.56
Rot. Bonds5

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

(2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 10250452) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name(2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
PubChem CID10250452
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name(2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H25F2N3O2/c1-26(2)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,11-13,25H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeyYPGNHGMZLLVIHB-UFYCRDLUSA-N
XLogP2.56
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of (2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide (CID 10250452) is (2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for (2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for (2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is YPGNHGMZLLVIHB-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-26(2)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,11-13,25H2,1-2H3/t18-,19-,20-/m0/s1.
What are the key properties of (2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
(2S,3S)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 401.46 g/mol, XLogP of 2.56, 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-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 10250452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).