2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C25H23ClF2N2O3 — CID 156855384

IUPAC2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
SMILESCNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OC)c3F)c2[C@@H]1C
InChIInChI=1S/C25H23ClF2N2O3/c1-13-19-18(33-25(13,12-30-2)14-7-5-4-6-8-14)11-16(27)22(26)21(19)20-15(24(29)31)9-10-17(32-3)23(20)28/h4-11,13,30H,12H2,1-3H3,(H2,29,31)/t13-,25-/m0/s1
InChIKeySZTDDOZZDHCJIE-CANCMXDXSA-N
MW472.92 g/mol
LogP5.00
Rot. Bonds6

About 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 156855384) has the molecular formula C25H23ClF2N2O3 and a molecular weight of 472.92 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound Name2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
PubChem CID156855384
Molecular FormulaC25H23ClF2N2O3
Molecular Weight472.92 g/mol
Exact Mass472.14
IUPAC Name2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
SMILESCNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OC)c3F)c2[C@@H]1C
InChIInChI=1S/C25H23ClF2N2O3/c1-13-19-18(33-25(13,12-30-2)14-7-5-4-6-8-14)11-16(27)22(26)21(19)20-15(24(29)31)9-10-17(32-3)23(20)28/h4-11,13,30H,12H2,1-3H3,(H2,29,31)/t13-,25-/m0/s1
InChIKeySZTDDOZZDHCJIE-CANCMXDXSA-N
XLogP5.00
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
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
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
US12083101, Example 27a
CID 156855475
US12083101, Example 57a
CID 156855508

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The IUPAC name of 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 156855384) is 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is CNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OC)c3F)c2[C@@H]1C.
What is the InChIKey of 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The InChIKey is SZTDDOZZDHCJIE-CANCMXDXSA-N. The full InChI is InChI=1S/C25H23ClF2N2O3/c1-13-19-18(33-25(13,12-30-2)14-7-5-4-6-8-14)11-16(27)22(26)21(19)20-15(24(29)31)9-10-17(32-3)23(20)28/h4-11,13,30H,12H2,1-3H3,(H2,29,31)/t13-,25-/m0/s1.
What are the key properties of 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 472.92 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 156855384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).