N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide

C23H27ClN2O3 — CID 59444242

IUPACN-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide
SMILESCC1(C)CN(C(=O)CCNC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClN2O3/c1-22(2)16-26(15-13-23(22,29)18-8-10-19(24)11-9-18)20(27)12-14-25-21(28)17-6-4-3-5-7-17/h3-11,29H,12-16H2,1-2H3,(H,25,28)/t23-/m0/s1
InChIKeyVYECHDKKEHLGPW-QHCPKHFHSA-N
MW414.93 g/mol
LogP3.61
Rot. Bonds5

About N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide

N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide (PubChem CID 59444242) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide
PubChem CID59444242
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC NameN-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide
SMILESCC1(C)CN(C(=O)CCNC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClN2O3/c1-22(2)16-26(15-13-23(22,29)18-8-10-19(24)11-9-18)20(27)12-14-25-21(28)17-6-4-3-5-7-17/h3-11,29H,12-16H2,1-2H3,(H,25,28)/t23-/m0/s1
InChIKeyVYECHDKKEHLGPW-QHCPKHFHSA-N
XLogP3.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Desmethyl Loperamide
CID 9805944
N-Didesmethyl Loperamide
CID 25129795
N-[2-(3,4-Dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidino)butyl]-N-methylbenzamide
CID 18964186
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-chlorophenyl)methanone
CID 54587075
1-(2-Aminobenzoyl)-4-(4-chlorophenyl)-4-piperidinol
CID 851820
4-chloro-N-(2-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}ethyl)benzamide
CID 596209
2-chloro-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57888747
4-chloro-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57888895
N-[(E)-1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-oxobut-2-en-2-yl]benzamide
CID 57888963
3-chloro-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57888966
N-(1-(4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl)-4-(methylthio)-1-oxobutan-2-yl)benzamide
CID 57889006
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 57889077

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide (CID 59444242) is N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide is CC1(C)CN(C(=O)CCNC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is VYECHDKKEHLGPW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-22(2)16-26(15-13-23(22,29)18-8-10-19(24)11-9-18)20(27)12-14-25-21(28)17-6-4-3-5-7-17/h3-11,29H,12-16H2,1-2H3,(H,25,28)/t23-/m0/s1.
What are the key properties of N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide?
N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 414.93 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 59444242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).