7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide

About 7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide

7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 156758750) has the molecular formula C26H28F4N2O7 and a molecular weight of 556.51 g/mol. Its IUPAC name is 7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name	7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID	156758750
Molecular Formula	C26H28F4N2O7
Molecular Weight	556.51 g/mol
Exact Mass	556.18
IUPAC Name	7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
SMILES	COc1c(C(=O)N[C@H]2CCOC[C@@H]2O)cc(Cc2ccc(C(=O)NCCOC(F)(F)F)c(F)c2)c2c1CCO2
InChI	InChI=1S/C26H28F4N2O7/c1-36-23-17-4-8-38-22(17)15(12-18(23)25(35)32-20-5-7-37-13-21(20)33)10-14-2-3-16(19(27)11-14)24(34)31-6-9-39-26(28,29)30/h2-3,11-12,20-21,33H,4-10,13H2,1H3,(H,31,34)(H,32,35)/t20-,21-/m0/s1
InChIKey	MWJCFFXENVDXGQ-SFTDATJTSA-N
XLogP	2.51
TPSA	115.35 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?

The IUPAC name of 7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide (CID 156758750) is 7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide.

What is the SMILES notation for 7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?

The canonical SMILES for 7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide is COc1c(C(=O)N[C@H]2CCOC[C@@H]2O)cc(Cc2ccc(C(=O)NCCOC(F)(F)F)c(F)c2)c2c1CCO2.

What is the InChIKey of 7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?

The InChIKey is MWJCFFXENVDXGQ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H28F4N2O7/c1-36-23-17-4-8-38-22(17)15(12-18(23)25(35)32-20-5-7-37-13-21(20)33)10-14-2-3-16(19(27)11-14)24(34)31-6-9-39-26(28,29)30/h2-3,11-12,20-21,33H,4-10,13H2,1H3,(H,31,34)(H,32,35)/t20-,21-/m0/s1.

What are the key properties of 7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?

7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 556.51 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 156758750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).