(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide

C22H21ClFN3O4 — CID 67578308

IUPAC(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide
SMILESN#Cc1cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccc(Cl)c2)ccc1F
InChIInChI=1S/C22H21ClFN3O4/c23-16-4-1-3-14(10-16)18-5-2-8-27(18)22(31)20(29)19(28)21(30)26-12-13-6-7-17(24)15(9-13)11-25/h1,3-4,6-7,9-10,18-20,28-29H,2,5,8,12H2,(H,26,30)/t18?,19-,20-/m1/s1
InChIKeyAARQXGNYVPJHGL-FXJNCMGBSA-N
MW445.88 g/mol
LogP2.05
Rot. Bonds6

About (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 67578308) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID67578308
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Name(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide
SMILESN#Cc1cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccc(Cl)c2)ccc1F
InChIInChI=1S/C22H21ClFN3O4/c23-16-4-1-3-14(10-16)18-5-2-8-27(18)22(31)20(29)19(28)21(30)26-12-13-6-7-17(24)15(9-13)11-25/h1,3-4,6-7,9-10,18-20,28-29H,2,5,8,12H2,(H,26,30)/t18?,19-,20-/m1/s1
InChIKeyAARQXGNYVPJHGL-FXJNCMGBSA-N
XLogP2.05
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 73048238
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 143154352
(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 143153832
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide
CID 54584511
(2R,3R)-N-[[1-(2-aminophenyl)piperidin-4-yl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 70329349
(2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 54581565
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[2-fluoro-4-(4-fluoro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 70931120
2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile
CID 123418629
(2R,3R)-N-[[4-(2-cyanothiophen-3-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 54582564
(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747
(2R,3R)-N-[[4-(2-aminophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329650
(2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide
CID 143479175

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide (CID 67578308) is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide is N#Cc1cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccc(Cl)c2)ccc1F.
What is the InChIKey of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is AARQXGNYVPJHGL-FXJNCMGBSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c23-16-4-1-3-14(10-16)18-5-2-8-27(18)22(31)20(29)19(28)21(30)26-12-13-6-7-17(24)15(9-13)11-25/h1,3-4,6-7,9-10,18-20,28-29H,2,5,8,12H2,(H,26,30)/t18?,19-,20-/m1/s1.
What are the key properties of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 445.88 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 67578308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).