N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C24H27ClN2O3 — CID 89146016

IUPACN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESC=C1CN(C(=O)[C@H](NC(=O)c2ccccc2)C(C)C)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN2O3/c1-16(2)21(26-22(28)18-7-5-4-6-8-18)23(29)27-14-13-24(30,17(3)15-27)19-9-11-20(25)12-10-19/h4-12,16,21,30H,3,13-15H2,1-2H3,(H,26,28)/t21-,24-/m1/s1
InChIKeySRZZDZQSGUXYGR-ZJSXRUAMSA-N
MW426.94 g/mol
LogP3.77
Rot. Bonds5

About N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 89146016) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID89146016
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC NameN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESC=C1CN(C(=O)[C@H](NC(=O)c2ccccc2)C(C)C)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN2O3/c1-16(2)21(26-22(28)18-7-5-4-6-8-18)23(29)27-14-13-24(30,17(3)15-27)19-9-11-20(25)12-10-19/h4-12,16,21,30H,3,13-15H2,1-2H3,(H,26,28)/t21-,24-/m1/s1
InChIKeySRZZDZQSGUXYGR-ZJSXRUAMSA-N
XLogP3.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate
CID 67300060
(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one
CID 89146017
N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25496758
2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid
CID 88954959
N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 73347500
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251591
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173939
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 78777337
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
CID 76725630

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 89146016) is N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is C=C1CN(C(=O)[C@H](NC(=O)c2ccccc2)C(C)C)CC[C@]1(O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SRZZDZQSGUXYGR-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-16(2)21(26-22(28)18-7-5-4-6-8-18)23(29)27-14-13-24(30,17(3)15-27)19-9-11-20(25)12-10-19/h4-12,16,21,30H,3,13-15H2,1-2H3,(H,26,28)/t21-,24-/m1/s1.
What are the key properties of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 426.94 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 89146016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).