N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide

C23H33ClN2O3 — CID 59444197

IUPACN-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide
SMILESCC(CNC(=O)C1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C23H33ClN2O3/c1-16(14-25-20(27)17-6-4-5-7-17)21(28)26-13-12-23(29,22(2,3)15-26)18-8-10-19(24)11-9-18/h8-11,16-17,29H,4-7,12-15H2,1-3H3,(H,25,27)/t16?,23-/m0/s1
InChIKeyWIVHYBAXQLHYTH-KESSSICBSA-N
MW420.98 g/mol
LogP3.73
Rot. Bonds5

About N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide

N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide (PubChem CID 59444197) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide
PubChem CID59444197
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC NameN-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide
SMILESCC(CNC(=O)C1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C23H33ClN2O3/c1-16(14-25-20(27)17-6-4-5-7-17)21(28)26-13-12-23(29,22(2,3)15-26)18-8-10-19(24)11-9-18/h8-11,16-17,29H,4-7,12-15H2,1-3H3,(H,25,27)/t16?,23-/m0/s1
InChIKeyWIVHYBAXQLHYTH-KESSSICBSA-N
XLogP3.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide (CID 59444197) is N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide is CC(CNC(=O)C1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide?
The InChIKey is WIVHYBAXQLHYTH-KESSSICBSA-N. The full InChI is InChI=1S/C23H33ClN2O3/c1-16(14-25-20(27)17-6-4-5-7-17)21(28)26-13-12-23(29,22(2,3)15-26)18-8-10-19(24)11-9-18/h8-11,16-17,29H,4-7,12-15H2,1-3H3,(H,25,27)/t16?,23-/m0/s1.
What are the key properties of N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide?
N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide has a molecular weight of 420.98 g/mol, XLogP of 3.73, 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]-2-methyl-3-oxopropyl]cyclopentanecarboxamide is sourced from PubChem (CID 59444197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).