N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide

C28H38N8O2 — CID 66584528

About N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide

N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide (PubChem CID 66584528) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide
• PubChem CID: 66584528
• Molecular Formula: C28H38N8O2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.31
• IUPAC Name: N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide
• SMILES: Cc1nc(C)n(CCC2CCN(c3ccc(NC(=O)N4CCN(C(=O)c5cccn5C)CC4)cc3)CC2)n1
• InChI: InChI=1S/C28H38N8O2/c1-21-29-22(2)36(31-21)16-12-23-10-14-33(15-11-23)25-8-6-24(7-9-25)30-28(38)35-19-17-34(18-20-35)27(37)26-5-4-13-32(26)3/h4-9,13,23H,10-12,14-20H2,1-3H3,(H,30,38)
• InChIKey: XBZATZBFXPOSMS-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 91.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide?

The IUPAC name of N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide (CID 66584528) is N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide?

The canonical SMILES for N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide is Cc1nc(C)n(CCC2CCN(c3ccc(NC(=O)N4CCN(C(=O)c5cccn5C)CC4)cc3)CC2)n1.

What is the InChIKey of N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide?

The InChIKey is XBZATZBFXPOSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-21-29-22(2)36(31-21)16-12-23-10-14-33(15-11-23)25-8-6-24(7-9-25)30-28(38)35-19-17-34(18-20-35)27(37)26-5-4-13-32(26)3/h4-9,13,23H,10-12,14-20H2,1-3H3,(H,30,38).

What are the key properties of N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide?

N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 66584528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).