(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide

C24H37ClN4O2 — CID 70679349

IUPAC(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CNC[C@H](CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1
InChIInChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/t18-,19+/m1/s1
InChIKeyXGYKQWJDBJCEAW-MOPGFXCFSA-N
MW449.04 g/mol
LogP3.16
Rot. Bonds7

About (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide

(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide (PubChem CID 70679349) has the molecular formula C24H37ClN4O2 and a molecular weight of 449.04 g/mol. Its IUPAC name is (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
PubChem CID70679349
Molecular FormulaC24H37ClN4O2
Molecular Weight449.04 g/mol
Exact Mass448.26
IUPAC Name(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CNC[C@H](CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1
InChIInChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/t18-,19+/m1/s1
InChIKeyXGYKQWJDBJCEAW-MOPGFXCFSA-N
XLogP3.16
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The IUPAC name of (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide (CID 70679349) is (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide is CC(C)CCNC(=O)[C@@H]1CNC[C@H](CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1.
What is the InChIKey of (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The InChIKey is XGYKQWJDBJCEAW-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/t18-,19+/m1/s1.
What are the key properties of (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide?
(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide has a molecular weight of 449.04 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide is sourced from PubChem (CID 70679349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).