tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate

C27H32F4N2O5 — CID 168884384

About tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate (PubChem CID 168884384) has the molecular formula C27H32F4N2O5 and a molecular weight of 540.55 g/mol. Its IUPAC name is tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate
• PubChem CID: 168884384
• Molecular Formula: C27H32F4N2O5
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.22
• IUPAC Name: tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate
• SMILES: CC(C)CN(CC1Cc2c(cc(OCc3ccccc3)c(NC(=O)C(F)(F)F)c2F)O1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32F4N2O5/c1-16(2)13-33(25(35)38-26(3,4)5)14-18-11-19-20(37-18)12-21(36-15-17-9-7-6-8-10-17)23(22(19)28)32-24(34)27(29,30)31/h6-10,12,16,18H,11,13-15H2,1-5H3,(H,32,34)
• InChIKey: XPQGFTNKFXBCFT-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate?

The IUPAC name of tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate (CID 168884384) is tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate.

What is the SMILES notation for tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate?

The canonical SMILES for tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CC1Cc2c(cc(OCc3ccccc3)c(NC(=O)C(F)(F)F)c2F)O1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate?

The InChIKey is XPQGFTNKFXBCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N2O5/c1-16(2)13-33(25(35)38-26(3,4)5)14-18-11-19-20(37-18)12-21(36-15-17-9-7-6-8-10-17)23(22(19)28)32-24(34)27(29,30)31/h6-10,12,16,18H,11,13-15H2,1-5H3,(H,32,34).

What are the key properties of tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate?

tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate has a molecular weight of 540.55 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 168884384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).