tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate

C24H28F3N3O3 — CID 169199613

About tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate (PubChem CID 169199613) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate
• PubChem CID: 169199613
• Molecular Formula: C24H28F3N3O3
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.21
• IUPAC Name: tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1
• InChI: InChI=1S/C24H28F3N3O3/c1-23(2,3)33-22(32)29-12-11-28-21(31)17-13-16-5-4-6-19(20(16)30-14-17)15-7-9-18(10-8-15)24(25,26)27/h4-7,13-14,18H,8-12H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: NKTXKLNTSAITCZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate (CID 169199613) is tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1.

What is the InChIKey of tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate?

The InChIKey is NKTXKLNTSAITCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-23(2,3)33-22(32)29-12-11-28-21(31)17-13-16-5-4-6-19(20(16)30-14-17)15-7-9-18(10-8-15)24(25,26)27/h4-7,13-14,18H,8-12H2,1-3H3,(H,28,31)(H,29,32).

What are the key properties of tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 463.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 169199613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).