2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide

C25H24ClFN2O4 — CID 156856383

IUPAC2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
SMILESC[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2ccccc2)O3)c1F
InChIInChI=1S/C25H24ClFN2O4/c1-14(30)12-32-20-9-7-16(24(29)31)22(23(20)27)21-17-11-25(13-28,15-5-3-2-4-6-15)33-19(17)10-8-18(21)26/h2-10,14,30H,11-13,28H2,1H3,(H2,29,31)/t14-,25?/m0/s1
InChIKeyHDNUILLJVJBXSL-GQBYZMJGSA-N
MW470.93 g/mol
LogP3.79
Rot. Bonds7

About 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide

2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide (PubChem CID 156856383) has the molecular formula C25H24ClFN2O4 and a molecular weight of 470.93 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
PubChem CID156856383
Molecular FormulaC25H24ClFN2O4
Molecular Weight470.93 g/mol
Exact Mass470.14
IUPAC Name2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
SMILESC[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2ccccc2)O3)c1F
InChIInChI=1S/C25H24ClFN2O4/c1-14(30)12-32-20-9-7-16(24(29)31)22(23(20)27)21-17-11-25(13-28,15-5-3-2-4-6-15)33-19(17)10-8-18(21)26/h2-10,14,30H,11-13,28H2,1H3,(H2,29,31)/t14-,25?/m0/s1
InChIKeyHDNUILLJVJBXSL-GQBYZMJGSA-N
XLogP3.79
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?
The IUPAC name of 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide (CID 156856383) is 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide.
What is the SMILES notation for 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?
The canonical SMILES for 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide is C[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2ccccc2)O3)c1F.
What is the InChIKey of 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?
The InChIKey is HDNUILLJVJBXSL-GQBYZMJGSA-N. The full InChI is InChI=1S/C25H24ClFN2O4/c1-14(30)12-32-20-9-7-16(24(29)31)22(23(20)27)21-17-11-25(13-28,15-5-3-2-4-6-15)33-19(17)10-8-18(21)26/h2-10,14,30H,11-13,28H2,1H3,(H2,29,31)/t14-,25?/m0/s1.
What are the key properties of 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?
2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide has a molecular weight of 470.93 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide is sourced from PubChem (CID 156856383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).