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

C25H31ClN2O3 — CID 59444196

IUPACN-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C25H31ClN2O3/c1-17(18(2)27-22(29)19-8-6-5-7-9-19)23(30)28-15-14-25(31,24(3,4)16-28)20-10-12-21(26)13-11-20/h5-13,17-18,31H,14-16H2,1-4H3,(H,27,29)/t17?,18?,25-/m0/s1
InChIKeyFYFUSWLQUYBBGM-KRFIBBNCSA-N
MW442.99 g/mol
LogP4.24
Rot. Bonds5

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

N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide (PubChem CID 59444196) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
PubChem CID59444196
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC NameN-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C25H31ClN2O3/c1-17(18(2)27-22(29)19-8-6-5-7-9-19)23(30)28-15-14-25(31,24(3,4)16-28)20-10-12-21(26)13-11-20/h5-13,17-18,31H,14-16H2,1-4H3,(H,27,29)/t17?,18?,25-/m0/s1
InChIKeyFYFUSWLQUYBBGM-KRFIBBNCSA-N
XLogP4.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
The IUPAC name of N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide (CID 59444196) is N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide is CC(NC(=O)c1ccccc1)C(C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
The InChIKey is FYFUSWLQUYBBGM-KRFIBBNCSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-17(18(2)27-22(29)19-8-6-5-7-9-19)23(30)28-15-14-25(31,24(3,4)16-28)20-10-12-21(26)13-11-20/h5-13,17-18,31H,14-16H2,1-4H3,(H,27,29)/t17?,18?,25-/m0/s1.
What are the key properties of N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide has a molecular weight of 442.99 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59444196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).