4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one

C29H41F3IN5O — CID 90377290

About 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one

4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one (PubChem CID 90377290) has the molecular formula C29H41F3IN5O and a molecular weight of 659.58 g/mol. Its IUPAC name is 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
• PubChem CID: 90377290
• Molecular Formula: C29H41F3IN5O
• Molecular Weight: 659.58 g/mol
• Exact Mass: 659.23
• IUPAC Name: 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
• SMILES: CC(C)(C)c1ccc(NCCCN(CI)CCCC(=O)N2CCC(Nc3ccnc(C(F)(F)F)c3)CC2)cc1
• InChI: InChI=1S/C29H41F3IN5O/c1-28(2,3)22-7-9-23(10-8-22)34-14-5-17-37(21-33)16-4-6-27(39)38-18-12-24(13-19-38)36-25-11-15-35-26(20-25)29(30,31)32/h7-11,15,20,24,34H,4-6,12-14,16-19,21H2,1-3H3,(H,35,36)
• InChIKey: HRSQBOFSMYHGSZ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.58
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one (CID 90377290) is 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one is CC(C)(C)c1ccc(NCCCN(CI)CCCC(=O)N2CCC(Nc3ccnc(C(F)(F)F)c3)CC2)cc1.

What is the InChIKey of 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?

The InChIKey is HRSQBOFSMYHGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3IN5O/c1-28(2,3)22-7-9-23(10-8-22)34-14-5-17-37(21-33)16-4-6-27(39)38-18-12-24(13-19-38)36-25-11-15-35-26(20-25)29(30,31)32/h7-11,15,20,24,34H,4-6,12-14,16-19,21H2,1-3H3,(H,35,36).

What are the key properties of 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?

4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 659.58 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 90377290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).