1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

C22H27ClN2O2 — CID 92616437

About 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 92616437) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• PubChem CID: 92616437
• Molecular Formula: C22H27ClN2O2
• Molecular Weight: 386.92 g/mol
• Exact Mass: 386.18
• IUPAC Name: 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• SMILES: COC(C)(C)C(=O)N1CCC[C@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1
• InChI: InChI=1S/C22H27ClN2O2/c1-22(2,27-3)21(26)25-12-4-5-18(15-25)20-11-8-17(14-24-20)13-16-6-9-19(23)10-7-16/h6-11,14,18H,4-5,12-13,15H2,1-3H3/t18-/m0/s1
• InChIKey: DQNBEWQUSZPIKY-SFHVURJKSA-N
• XLogP: 4.46
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.92
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

The IUPAC name of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (CID 92616437) is 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is COC(C)(C)C(=O)N1CCC[C@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1.

What is the InChIKey of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

The InChIKey is DQNBEWQUSZPIKY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-22(2,27-3)21(26)25-12-4-5-18(15-25)20-11-8-17(14-24-20)13-16-6-9-19(23)10-7-16/h6-11,14,18H,4-5,12-13,15H2,1-3H3/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 386.92 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 92616437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).