4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide

C39H47FN4O2 — CID 5062875

About 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide

4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide (PubChem CID 5062875) has the molecular formula C39H47FN4O2 and a molecular weight of 622.83 g/mol. Its IUPAC name is 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
• PubChem CID: 5062875
• Molecular Formula: C39H47FN4O2
• Molecular Weight: 622.83 g/mol
• Exact Mass: 622.37
• IUPAC Name: 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
• SMILES: Cc1cc(C)c(NC(=O)C2(N(Cc3ccccc3F)C(=O)CC3C(c4c(C)[nH]c5ccccc45)C3(C)C)CCN(C)CC2)c(C)c1
• InChI: InChI=1S/C39H47FN4O2/c1-24-20-25(2)36(26(3)21-24)42-37(46)39(16-18-43(7)19-17-39)44(23-28-12-8-10-14-31(28)40)33(45)22-30-35(38(30,5)6)34-27(4)41-32-15-11-9-13-29(32)34/h8-15,20-21,30,35,41H,16-19,22-23H2,1-7H3,(H,42,46)
• InChIKey: PILWNZMOVUEQJX-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.83
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide?

The IUPAC name of 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide (CID 5062875) is 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide.

What is the SMILES notation for 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide?

The canonical SMILES for 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide is Cc1cc(C)c(NC(=O)C2(N(Cc3ccccc3F)C(=O)CC3C(c4c(C)[nH]c5ccccc45)C3(C)C)CCN(C)CC2)c(C)c1.

What is the InChIKey of 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide?

The InChIKey is PILWNZMOVUEQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN4O2/c1-24-20-25(2)36(26(3)21-24)42-37(46)39(16-18-43(7)19-17-39)44(23-28-12-8-10-14-31(28)40)33(45)22-30-35(38(30,5)6)34-27(4)41-32-15-11-9-13-29(32)34/h8-15,20-21,30,35,41H,16-19,22-23H2,1-7H3,(H,42,46).

What are the key properties of 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide?

4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide has a molecular weight of 622.83 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 5062875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).