N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide

C26H33F3N6O — CID 118710466

About N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide

N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide (PubChem CID 118710466) has the molecular formula C26H33F3N6O and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
• PubChem CID: 118710466
• Molecular Formula: C26H33F3N6O
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.27
• IUPAC Name: N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C26H33F3N6O/c1-25(2,3)24-32-21(26(27,28)29)17-22(33-24)35-14-12-34(13-15-35)11-7-6-10-30-23(36)20-16-18-8-4-5-9-19(18)31-20/h4-5,8-9,16-17,31H,6-7,10-15H2,1-3H3,(H,30,36)
• InChIKey: BNYKYKBRFUPQSI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide?

The IUPAC name of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide (CID 118710466) is N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide is CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1.

What is the InChIKey of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide?

The InChIKey is BNYKYKBRFUPQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O/c1-25(2,3)24-32-21(26(27,28)29)17-22(33-24)35-14-12-34(13-15-35)11-7-6-10-30-23(36)20-16-18-8-4-5-9-19(18)31-20/h4-5,8-9,16-17,31H,6-7,10-15H2,1-3H3,(H,30,36).

What are the key properties of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide?

N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 118710466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).