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

C26H25ClF2N2O4 — CID 156855457

IUPAC2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESCNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OCCO)c3F)c2[C@@H]1C
InChIInChI=1S/C26H25ClF2N2O4/c1-14-20-19(35-26(14,13-31-2)15-6-4-3-5-7-15)12-17(28)23(27)22(20)21-16(25(30)33)8-9-18(24(21)29)34-11-10-32/h3-9,12,14,31-32H,10-11,13H2,1-2H3,(H2,30,33)/t14-,26-/m0/s1
InChIKeyRKEOXCXTIBHCOE-RXBISOJRSA-N
MW502.95 g/mol
LogP4.37
Rot. Bonds8

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

2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 156855457) has the molecular formula C26H25ClF2N2O4 and a molecular weight of 502.95 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-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
PubChem CID156855457
Molecular FormulaC26H25ClF2N2O4
Molecular Weight502.95 g/mol
Exact Mass502.15
IUPAC Name2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESCNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OCCO)c3F)c2[C@@H]1C
InChIInChI=1S/C26H25ClF2N2O4/c1-14-20-19(35-26(14,13-31-2)15-6-4-3-5-7-15)12-17(28)23(27)22(20)21-16(25(30)33)8-9-18(24(21)29)34-11-10-32/h3-9,12,14,31-32H,10-11,13H2,1-2H3,(H2,30,33)/t14-,26-/m0/s1
InChIKeyRKEOXCXTIBHCOE-RXBISOJRSA-N
XLogP4.37
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(2-hydroxyethoxy)benzamide?
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-(2-hydroxyethoxy)benzamide (CID 156855457) is 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.
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-(2-hydroxyethoxy)benzamide?
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-(2-hydroxyethoxy)benzamide is CNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OCCO)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-(2-hydroxyethoxy)benzamide?
The InChIKey is RKEOXCXTIBHCOE-RXBISOJRSA-N. The full InChI is InChI=1S/C26H25ClF2N2O4/c1-14-20-19(35-26(14,13-31-2)15-6-4-3-5-7-15)12-17(28)23(27)22(20)21-16(25(30)33)8-9-18(24(21)29)34-11-10-32/h3-9,12,14,31-32H,10-11,13H2,1-2H3,(H2,30,33)/t14-,26-/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-(2-hydroxyethoxy)benzamide?
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 502.95 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 156855457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).