4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

C27H34N4O — CID 125073985

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (PubChem CID 125073985) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
• PubChem CID: 125073985
• Molecular Formula: C27H34N4O
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.27
• IUPAC Name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
• SMILES: Cc1cc(C)n(Cc2ccc(C(=O)N[C@@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)cc2)n1
• InChI: InChI=1S/C27H34N4O/c1-19-6-5-15-30(17-19)26-13-11-24(12-14-26)22(4)28-27(32)25-9-7-23(8-10-25)18-31-21(3)16-20(2)29-31/h7-14,16,19,22H,5-6,15,17-18H2,1-4H3,(H,28,32)/t19-,22-/m0/s1
• InChIKey: LBGOAVNAFNFGSJ-UGKGYDQZSA-N
• XLogP: 5.28
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?

The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (CID 125073985) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.

What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?

The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)N[C@@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)cc2)n1.

What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?

The InChIKey is LBGOAVNAFNFGSJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H34N4O/c1-19-6-5-15-30(17-19)26-13-11-24(12-14-26)22(4)28-27(32)25-9-7-23(8-10-25)18-31-21(3)16-20(2)29-31/h7-14,16,19,22H,5-6,15,17-18H2,1-4H3,(H,28,32)/t19-,22-/m0/s1.

What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide has a molecular weight of 430.60 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 125073985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).