(2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide

C21H28Cl2N4O4 — CID 58232093

IUPAC(2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCC(=O)N2CCC(C)(O)CC2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H28Cl2N4O4/c1-14-19(29)26(8-5-18(28)25-9-6-21(2,31)7-10-25)11-12-27(14)20(30)24-15-3-4-16(22)17(23)13-15/h3-4,13-14,31H,5-12H2,1-2H3,(H,24,30)/t14-/m0/s1
InChIKeyGIIXAMWIVSUEIA-AWEZNQCLSA-N
MW471.39 g/mol
LogP2.82
Rot. Bonds4

About (2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 58232093) has the molecular formula C21H28Cl2N4O4 and a molecular weight of 471.39 g/mol. Its IUPAC name is (2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID58232093
Molecular FormulaC21H28Cl2N4O4
Molecular Weight471.39 g/mol
Exact Mass470.15
IUPAC Name(2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCC(=O)N2CCC(C)(O)CC2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H28Cl2N4O4/c1-14-19(29)26(8-5-18(28)25-9-6-21(2,31)7-10-25)11-12-27(14)20(30)24-15-3-4-16(22)17(23)13-15/h3-4,13-14,31H,5-12H2,1-2H3,(H,24,30)/t14-/m0/s1
InChIKeyGIIXAMWIVSUEIA-AWEZNQCLSA-N
XLogP2.82
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612134
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 67074202
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 52913245
[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate
CID 59149868
[(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate
CID 143925489
(2S)-N-(3-chlorophenyl)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612250
4-[3-(6-azaspiro[2.5]octan-6-yl)propyl]-N-(3-chlorophenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 143925494
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 58232205
(2S)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 59149931
N-(3,4-dichlorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 17486899
[2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate
CID 75082210

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 58232093) is (2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@H]1C(=O)N(CCC(=O)N2CCC(C)(O)CC2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is GIIXAMWIVSUEIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28Cl2N4O4/c1-14-19(29)26(8-5-18(28)25-9-6-21(2,31)7-10-25)11-12-27(14)20(30)24-15-3-4-16(22)17(23)13-15/h3-4,13-14,31H,5-12H2,1-2H3,(H,24,30)/t14-/m0/s1.
What are the key properties of (2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 471.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 58232093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).