N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide

C25H35ClN2O4 — CID 163802518

About N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide

N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide (PubChem CID 163802518) has the molecular formula C25H35ClN2O4 and a molecular weight of 463.02 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide
• PubChem CID: 163802518
• Molecular Formula: C25H35ClN2O4
• Molecular Weight: 463.02 g/mol
• Exact Mass: 462.23
• IUPAC Name: N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide
• SMILES: C=C(C)[C@@H](NC(=O)C1CCCC1)C(=O)N1CCC(O)(c2ccc(Cl)c(OC)c2)C(C)(C)C1
• InChI: InChI=1S/C25H35ClN2O4/c1-16(2)21(27-22(29)17-8-6-7-9-17)23(30)28-13-12-25(31,24(3,4)15-28)18-10-11-19(26)20(14-18)32-5/h10-11,14,17,21,31H,1,6-9,12-13,15H2,2-5H3,(H,27,29)/t21-,25?/m1/s1
• InChIKey: NGFNQCDHZJOBDB-JGKWMGOWSA-N
• XLogP: 4.05
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.02
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide?

The IUPAC name of N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide (CID 163802518) is N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide.

What is the SMILES notation for N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide?

The canonical SMILES for N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide is C=C(C)[C@@H](NC(=O)C1CCCC1)C(=O)N1CCC(O)(c2ccc(Cl)c(OC)c2)C(C)(C)C1.

What is the InChIKey of N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide?

The InChIKey is NGFNQCDHZJOBDB-JGKWMGOWSA-N. The full InChI is InChI=1S/C25H35ClN2O4/c1-16(2)21(27-22(29)17-8-6-7-9-17)23(30)28-13-12-25(31,24(3,4)15-28)18-10-11-19(26)20(14-18)32-5/h10-11,14,17,21,31H,1,6-9,12-13,15H2,2-5H3,(H,27,29)/t21-,25?/m1/s1.

What are the key properties of N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide?

N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide has a molecular weight of 463.02 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 163802518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).