tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate

C29H33F6N3O3 — CID 50992867

About tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate

tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate (PubChem CID 50992867) has the molecular formula C29H33F6N3O3 and a molecular weight of 585.59 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate
• PubChem CID: 50992867
• Molecular Formula: C29H33F6N3O3
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.24
• IUPAC Name: tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate
• SMILES: COc1cc(NC(C)CCCNC(=O)OC(C)(C)C)c2nc(C(F)(F)F)cc(C)c2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F6N3O3/c1-16-13-22(29(33,34)35)38-25-20(37-17(2)9-8-12-36-26(39)41-27(3,4)5)15-21(40-6)24(23(16)25)18-10-7-11-19(14-18)28(30,31)32/h7,10-11,13-15,17,37H,8-9,12H2,1-6H3,(H,36,39)
• InChIKey: RCAMVNIXGBJCNA-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	8.36
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 tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate (CID 50992867) is tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate is COc1cc(NC(C)CCCNC(=O)OC(C)(C)C)c2nc(C(F)(F)F)cc(C)c2c1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate?

The InChIKey is RCAMVNIXGBJCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6N3O3/c1-16-13-22(29(33,34)35)38-25-20(37-17(2)9-8-12-36-26(39)41-27(3,4)5)15-21(40-6)24(23(16)25)18-10-7-11-19(14-18)28(30,31)32/h7,10-11,13-15,17,37H,8-9,12H2,1-6H3,(H,36,39).

What are the key properties of tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate?

tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate has a molecular weight of 585.59 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate is sourced from PubChem (CID 50992867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).