tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate

C27H30F4N2O5 — CID 168959403

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

tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 168959403) has the molecular formula C27H30F4N2O5 and a molecular weight of 538.54 g/mol. Its IUPAC name is tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 168959403
• Molecular Formula: C27H30F4N2O5
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.21
• IUPAC Name: tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
• SMILES: C#CCCC(=O)Nc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(CN(CCO)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H30F4N2O5/c1-5-6-7-24(35)32-20-9-11-23(37-17-18-8-10-22(28)21(14-18)27(29,30)31)19(15-20)16-33(12-13-34)25(36)38-26(2,3)4/h1,8-11,14-15,34H,6-7,12-13,16-17H2,2-4H3,(H,32,35)
• InChIKey: WKHKVMKMQFWJQW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	5.50
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-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate (CID 168959403) is tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate.

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

The canonical SMILES for tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate is C#CCCC(=O)Nc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(CN(CCO)C(=O)OC(C)(C)C)c1.

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

The InChIKey is WKHKVMKMQFWJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N2O5/c1-5-6-7-24(35)32-20-9-11-23(37-17-18-8-10-22(28)21(14-18)27(29,30)31)19(15-20)16-33(12-13-34)25(36)38-26(2,3)4/h1,8-11,14-15,34H,6-7,12-13,16-17H2,2-4H3,(H,32,35).

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

tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 538.54 g/mol, XLogP of 5.50, 10 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-(pent-4-ynoylamino)phenyl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 168959403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).