tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate

C27H34F3N7O5 — CID 138713507

About tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 138713507) has the molecular formula C27H34F3N7O5 and a molecular weight of 593.61 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 138713507
• Molecular Formula: C27H34F3N7O5
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.26
• IUPAC Name: tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cn1nnc(-c2cc(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)ccc2Nc2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C27H34F3N7O5/c1-26(2,3)42-25(39)32-12-14-41-16-15-40-13-11-31-24(38)18-5-10-22(21(17-18)23-34-36-37(4)35-23)33-20-8-6-19(7-9-20)27(28,29)30/h5-10,17,33H,11-16H2,1-4H3,(H,31,38)(H,32,39)
• InChIKey: OYHQSTBZXULFFL-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 141.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 138713507) is tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate is Cn1nnc(-c2cc(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)ccc2Nc2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is OYHQSTBZXULFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O5/c1-26(2,3)42-25(39)32-12-14-41-16-15-40-13-11-31-24(38)18-5-10-22(21(17-18)23-34-36-37(4)35-23)33-20-8-6-19(7-9-20)27(28,29)30/h5-10,17,33H,11-16H2,1-4H3,(H,31,38)(H,32,39).

What are the key properties of tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 593.61 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138713507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).