N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide

C27H34N4O2 — CID 42565376

About N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide

N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (PubChem CID 42565376) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
• PubChem CID: 42565376
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
• SMILES: Cc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc(C)c1O
• InChI: InChI=1S/C27H34N4O2/c1-20-17-23(18-21(2)27(20)33)19-30-15-12-24(13-16-30)31-25(11-14-28-31)29-26(32)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11,14,17-18,24,33H,6,9-10,12-13,15-16,19H2,1-2H3,(H,29,32)
• InChIKey: DKHTWXIDJQNKAT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?

The IUPAC name of N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (CID 42565376) is N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.

What is the SMILES notation for N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?

The canonical SMILES for N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is Cc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc(C)c1O.

What is the InChIKey of N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?

The InChIKey is DKHTWXIDJQNKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-20-17-23(18-21(2)27(20)33)19-30-15-12-24(13-16-30)31-25(11-14-28-31)29-26(32)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11,14,17-18,24,33H,6,9-10,12-13,15-16,19H2,1-2H3,(H,29,32).

What are the key properties of N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?

N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide has a molecular weight of 446.60 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 42565376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).