tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate

C26H29F4NO5 — CID 177260558

About tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 177260558) has the molecular formula C26H29F4NO5 and a molecular weight of 511.51 g/mol. Its IUPAC name is tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 177260558
• Molecular Formula: C26H29F4NO5
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.20
• IUPAC Name: tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CCO)Cc1cc(C#CCCO)ccc1OCc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H29F4NO5/c1-25(2,3)36-24(34)31(11-13-33)16-20-14-18(6-4-5-12-32)8-10-23(20)35-17-19-7-9-22(27)21(15-19)26(28,29)30/h7-10,14-15,32-33H,5,11-13,16-17H2,1-3H3
• InChIKey: CMDWUYBATXKEOD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate (CID 177260558) is tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)Cc1cc(C#CCCO)ccc1OCc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is CMDWUYBATXKEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4NO5/c1-25(2,3)36-24(34)31(11-13-33)16-20-14-18(6-4-5-12-32)8-10-23(20)35-17-19-7-9-22(27)21(15-19)26(28,29)30/h7-10,14-15,32-33H,5,11-13,16-17H2,1-3H3.

What are the key properties of tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?

tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 511.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 177260558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).