(3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide

C21H28FN3O3 — CID 7621365

IUPAC(3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCCCC1
InChIInChI=1S/C21H28FN3O3/c1-14(2)19(21(28)24-10-4-3-5-11-24)23-20(27)15-12-18(26)25(13-15)17-8-6-16(22)7-9-17/h6-9,14-15,19H,3-5,10-13H2,1-2H3,(H,23,27)/t15-,19-/m0/s1
InChIKeyWINYAWCUGOFESS-KXBFYZLASA-N
MW389.47 g/mol
LogP2.33
Rot. Bonds5

About (3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 7621365) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID7621365
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name(3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCCCC1
InChIInChI=1S/C21H28FN3O3/c1-14(2)19(21(28)24-10-4-3-5-11-24)23-20(27)15-12-18(26)25(13-15)17-8-6-16(22)7-9-17/h6-9,14-15,19H,3-5,10-13H2,1-2H3,(H,23,27)/t15-,19-/m0/s1
InChIKeyWINYAWCUGOFESS-KXBFYZLASA-N
XLogP2.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 7631566
1-[2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]piperidine-4-carboxamide
CID 4903928
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
(2R)-2-[[(2R)-2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 133269506
N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4910901
ethyl 4-[2-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]benzoate
CID 4903125
(3S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30805561
(3S)-1-(4-chlorophenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 774003
N'-(4-fluorobenzoyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 24686411
2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120513243
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 108791060
1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid
CID 102189276

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 7621365) is (3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCCCC1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WINYAWCUGOFESS-KXBFYZLASA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-14(2)19(21(28)24-10-4-3-5-11-24)23-20(27)15-12-18(26)25(13-15)17-8-6-16(22)7-9-17/h6-9,14-15,19H,3-5,10-13H2,1-2H3,(H,23,27)/t15-,19-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 389.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7621365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).