2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide

C22H33FN2O7 — CID 67774412

IUPAC2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide
SMILESCc1cc(C(=O)N(C)[C@H](CN2CCCC2)C(C)C)ccc1F.O=C(O)CC(O)(O)C(=O)O
InChIInChI=1S/C18H27FN2O.C4H6O6/c1-13(2)17(12-21-9-5-6-10-21)20(4)18(22)15-7-8-16(19)14(3)11-15;5-2(6)1-4(9,10)3(7)8/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3;9-10H,1H2,(H,5,6)(H,7,8)/t17-;/m1./s1
InChIKeyPWYKQIXRFHSATJ-UNTBIKODSA-N
MW456.51 g/mol
LogP1.55
Rot. Bonds8

About 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide

2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide (PubChem CID 67774412) has the molecular formula C22H33FN2O7 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide
PubChem CID67774412
Molecular FormulaC22H33FN2O7
Molecular Weight456.51 g/mol
Exact Mass456.23
IUPAC Name2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide
SMILESCc1cc(C(=O)N(C)[C@H](CN2CCCC2)C(C)C)ccc1F.O=C(O)CC(O)(O)C(=O)O
InChIInChI=1S/C18H27FN2O.C4H6O6/c1-13(2)17(12-21-9-5-6-10-21)20(4)18(22)15-7-8-16(19)14(3)11-15;5-2(6)1-4(9,10)3(7)8/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3;9-10H,1H2,(H,5,6)(H,7,8)/t17-;/m1./s1
InChIKeyPWYKQIXRFHSATJ-UNTBIKODSA-N
XLogP1.55
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide
CID 67773483
4-fluoro-N,3-dimethyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)benzamide
CID 77352384
4-fluoro-N,3-dimethyl-N-[(3R)-4-methyl-1-pyrrolidin-1-ylpentan-3-yl]benzamide
CID 67773776
N-ethyl-4-fluoro-3-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide
CID 67773094
4-chloro-N,3-dimethyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide
CID 67773337
N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide
CID 67772411
4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide
CID 67772635
N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]-4-propan-2-ylbenzamide
CID 67774408
N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 67774195
N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide
CID 67773038
1-(4-fluoro-3-methylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 82122225
4-fluoro-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 67772416

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide?
The IUPAC name of 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide (CID 67774412) is 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide.
What is the SMILES notation for 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide?
The canonical SMILES for 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide is Cc1cc(C(=O)N(C)[C@H](CN2CCCC2)C(C)C)ccc1F.O=C(O)CC(O)(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide?
The InChIKey is PWYKQIXRFHSATJ-UNTBIKODSA-N. The full InChI is InChI=1S/C18H27FN2O.C4H6O6/c1-13(2)17(12-21-9-5-6-10-21)20(4)18(22)15-7-8-16(19)14(3)11-15;5-2(6)1-4(9,10)3(7)8/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3;9-10H,1H2,(H,5,6)(H,7,8)/t17-;/m1./s1.
What are the key properties of 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide?
2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide is sourced from PubChem (CID 67774412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).