N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate

C28H48F3N3O4 — CID 167480972

About N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate

N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate (PubChem CID 167480972) has the molecular formula C28H48F3N3O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate
• PubChem CID: 167480972
• Molecular Formula: C28H48F3N3O4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.36
• IUPAC Name: N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate
• SMILES: C#CC(CCC)NC=O.CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)OC3(C(F)(F)F)CC3)CC21.CCC
• InChI: InChI=1S/C14H19F3N2O3.C7H11NO.C4H10.C3H8/c1-12(2)8-6-19(7-9(8)12)10(20)5-18-11(21)22-13(3-4-13)14(15,16)17;1-3-5-7(4-2)8-6-9;1-4(2)3;1-3-2/h8-9H,3-7H2,1-2H3,(H,18,21);2,6-7H,3,5H2,1H3,(H,8,9);4H,1-3H3;3H2,1-2H3
• InChIKey: KJUPFLGXKGUTRS-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?

The IUPAC name of N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate (CID 167480972) is N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?

The canonical SMILES for N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate is C#CC(CCC)NC=O.CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)OC3(C(F)(F)F)CC3)CC21.CCC.

What is the InChIKey of N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?

The InChIKey is KJUPFLGXKGUTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3.C7H11NO.C4H10.C3H8/c1-12(2)8-6-19(7-9(8)12)10(20)5-18-11(21)22-13(3-4-13)14(15,16)17;1-3-5-7(4-2)8-6-9;1-4(2)3;1-3-2/h8-9H,3-7H2,1-2H3,(H,18,21);2,6-7H,3,5H2,1H3,(H,8,9);4H,1-3H3;3H2,1-2H3.

What are the key properties of N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?

N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate has a molecular weight of 547.70 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-hex-1-yn-3-ylformamide;2-methylpropane;propane;[1-(trifluoromethyl)cyclopropyl] N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 167480972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).