2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

C26H23ClF4N2O4 — CID 156855586

IUPAC2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESCOCCNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OC(F)F)c2F)O1
InChIInChI=1S/C26H23ClF4N2O4/c1-35-10-9-33-13-26(14-5-3-2-4-6-14)12-16-19(37-26)11-17(28)22(27)20(16)21-15(24(32)34)7-8-18(23(21)29)36-25(30)31/h2-8,11,25,33H,9-10,12-13H2,1H3,(H2,32,34)/t26-/m1/s1
InChIKeyVWICINQGWIXHTD-AREMUKBSSA-N
MW538.93 g/mol
LogP5.05
Rot. Bonds10

About 2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 156855586) has the molecular formula C26H23ClF4N2O4 and a molecular weight of 538.93 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.

Molecular Properties

Compound Name2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
PubChem CID156855586
Molecular FormulaC26H23ClF4N2O4
Molecular Weight538.93 g/mol
Exact Mass538.13
IUPAC Name2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESCOCCNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OC(F)F)c2F)O1
InChIInChI=1S/C26H23ClF4N2O4/c1-35-10-9-33-13-26(14-5-3-2-4-6-14)12-16-19(37-26)11-17(28)22(27)20(16)21-15(24(32)34)7-8-18(23(21)29)36-25(30)31/h2-8,11,25,33H,9-10,12-13H2,1H3,(H2,32,34)/t26-/m1/s1
InChIKeyVWICINQGWIXHTD-AREMUKBSSA-N
XLogP5.05
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.93
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide
CID 156855502
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855384
Yap-tead-IN-2
CID 157852210
2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 160935238
2-[(2S)-5-chloro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 177929215
N-{[7-Chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-YL]methyl}-2,6-difluorobenzamide
CID 45210934
2-[(2S,3R)-2-(aminomethyl)-5-chloro-6-fluoro-3-(hydroxymethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 172467124
US12083101, Example 135
CID 156855386
US12083101, Example 113
CID 156855426
US12083101, Example 87
CID 156855439
US12083101, Example 110
CID 156855457
US12083101, Example 67a
CID 156855463

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (CID 156855586) is 2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.
What is the SMILES notation for 2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The canonical SMILES for 2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is COCCNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OC(F)F)c2F)O1.
What is the InChIKey of 2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The InChIKey is VWICINQGWIXHTD-AREMUKBSSA-N. The full InChI is InChI=1S/C26H23ClF4N2O4/c1-35-10-9-33-13-26(14-5-3-2-4-6-14)12-16-19(37-26)11-17(28)22(27)20(16)21-15(24(32)34)7-8-18(23(21)29)36-25(30)31/h2-8,11,25,33H,9-10,12-13H2,1H3,(H2,32,34)/t26-/m1/s1.
What are the key properties of 2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 538.93 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-chloro-6-fluoro-2-[(2-methoxyethylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 156855586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).