N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide

C41H51F3N4O2 — CID 124587411

About N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide

N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide (PubChem CID 124587411) has the molecular formula C41H51F3N4O2 and a molecular weight of 688.88 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide
• PubChem CID: 124587411
• Molecular Formula: C41H51F3N4O2
• Molecular Weight: 688.88 g/mol
• Exact Mass: 688.40
• IUPAC Name: N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1[C@@H]1[C@@H](CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCN(C)CC2)C1(C)C
• InChI: InChI=1S/C41H51F3N4O2/c1-25-35(31-7-5-6-8-33(31)45-25)36-32(38(36,2)3)20-34(49)48(24-26-9-11-30(12-10-26)41(42,43)44)40(13-15-47(4)16-14-40)37(50)46-39-21-27-17-28(22-39)19-29(18-27)23-39/h5-12,27-29,32,36,45H,13-24H2,1-4H3,(H,46,50)/t27?,28?,29?,32-,36+,39?/m1/s1
• InChIKey: HKBHXZSLPKDQER-LPYNTBEWSA-N
• XLogP: 8.20
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.88
LogP ≤ 5	8.20
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 N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide (CID 124587411) is N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide is Cc1[nH]c2ccccc2c1[C@@H]1[C@@H](CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCN(C)CC2)C1(C)C.

What is the InChIKey of N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide?

The InChIKey is HKBHXZSLPKDQER-LPYNTBEWSA-N. The full InChI is InChI=1S/C41H51F3N4O2/c1-25-35(31-7-5-6-8-33(31)45-25)36-32(38(36,2)3)20-34(49)48(24-26-9-11-30(12-10-26)41(42,43)44)40(13-15-47(4)16-14-40)37(50)46-39-21-27-17-28(22-39)19-29(18-27)23-39/h5-12,27-29,32,36,45H,13-24H2,1-4H3,(H,46,50)/t27?,28?,29?,32-,36+,39?/m1/s1.

What are the key properties of N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide?

N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide has a molecular weight of 688.88 g/mol, XLogP of 8.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 124587411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).