1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

C25H28ClN3O3 — CID 38454037

IUPAC1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCC(C)(C(=O)N1CCN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)CC1)c1ccccc1
InChIInChI=1S/C25H28ClN3O3/c1-25(2,19-7-4-3-5-8-19)24(32)28-15-13-27(14-16-28)23(31)18-10-11-20(26)21(17-18)29-12-6-9-22(29)30/h3-5,7-8,10-11,17H,6,9,12-16H2,1-2H3
InChIKeyKDTQBIXORHIZFI-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.73
Rot. Bonds4

About 1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 38454037) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID38454037
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCC(C)(C(=O)N1CCN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)CC1)c1ccccc1
InChIInChI=1S/C25H28ClN3O3/c1-25(2,19-7-4-3-5-8-19)24(32)28-15-13-27(14-16-28)23(31)18-10-11-20(26)21(17-18)29-12-6-9-22(29)30/h3-5,7-8,10-11,17H,6,9,12-16H2,1-2H3
InChIKeyKDTQBIXORHIZFI-UHFFFAOYSA-N
XLogP3.73
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-chloro-4-hydroxybenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453677
1-[5-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one
CID 17474999
1-[2-chloro-5-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 41307910
N-benzhydryl-4-chloro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9046061
4-chloro-3-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
CID 9032786
1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one
CID 9226697
1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453800
1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564617
1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 134021429
methyl 2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzoate
CID 18200069
4-chloro-N-[3-(N-methylanilino)-3-oxopropyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 154773860
2-methyl-2-phenyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 38453759

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (CID 38454037) is 1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is CC(C)(C(=O)N1CCN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)CC1)c1ccccc1.
What is the InChIKey of 1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is KDTQBIXORHIZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-25(2,19-7-4-3-5-8-19)24(32)28-15-13-27(14-16-28)23(31)18-10-11-20(26)21(17-18)29-12-6-9-22(29)30/h3-5,7-8,10-11,17H,6,9,12-16H2,1-2H3.
What are the key properties of 1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 453.97 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 38454037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).