tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

C24H20F6N4O4 — CID 146030486

About tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 146030486) has the molecular formula C24H20F6N4O4 and a molecular weight of 542.44 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
• PubChem CID: 146030486
• Molecular Formula: C24H20F6N4O4
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.14
• IUPAC Name: tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(\N)NC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H20F6N4O4/c1-22(2,3)38-21(37)34-20(32)33-19(36)14-8-13(9-15(11-14)23(25,26)27)5-4-12-6-7-17(24(28,29)30)16(10-12)18(31)35/h6-11H,1-3H3,(H2,31,35)(H3,32,33,34,36,37)
• InChIKey: PMFWMJLZHLNRHC-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 146030486) is tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\N)NC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?

The InChIKey is PMFWMJLZHLNRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N4O4/c1-22(2,3)38-21(37)34-20(32)33-19(36)14-8-13(9-15(11-14)23(25,26)27)5-4-12-6-7-17(24(28,29)30)16(10-12)18(31)35/h6-11H,1-3H3,(H2,31,35)(H3,32,33,34,36,37).

What are the key properties of tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?

tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate has a molecular weight of 542.44 g/mol, XLogP of 4.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 146030486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).