2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

C23H18ClF3N2O4 — CID 156855597

IUPAC2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESNCC1(c2ccccc2)Oc2ccc(Cl)c(-c3c(C(N)=O)ccc(OC(F)F)c3F)c2C1O
InChIInChI=1S/C23H18ClF3N2O4/c24-13-7-9-14-18(20(30)23(10-28,33-14)11-4-2-1-3-5-11)17(13)16-12(21(29)31)6-8-15(19(16)25)32-22(26)27/h1-9,20,22,30H,10,28H2,(H2,29,31)
InChIKeyZBHWZFXFMHJNBH-UHFFFAOYSA-N
MW478.85 g/mol
LogP4.13
Rot. Bonds6

About 2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 156855597) has the molecular formula C23H18ClF3N2O4 and a molecular weight of 478.85 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
PubChem CID156855597
Molecular FormulaC23H18ClF3N2O4
Molecular Weight478.85 g/mol
Exact Mass478.09
IUPAC Name2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESNCC1(c2ccccc2)Oc2ccc(Cl)c(-c3c(C(N)=O)ccc(OC(F)F)c3F)c2C1O
InChIInChI=1S/C23H18ClF3N2O4/c24-13-7-9-14-18(20(30)23(10-28,33-14)11-4-2-1-3-5-11)17(13)16-12(21(29)31)6-8-15(19(16)25)32-22(26)27/h1-9,20,22,30H,10,28H2,(H2,29,31)
InChIKeyZBHWZFXFMHJNBH-UHFFFAOYSA-N
XLogP4.13
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.85
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol
CID 166755788
2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid
CID 172635291
2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
CID 156856383
tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860402
2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855703
2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156856079
2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 162126135
2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855472
2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855839
2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855508
tert-butyl N-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 158181296
(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol
CID 156856084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The IUPAC name of 2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (CID 156855597) is 2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.
What is the SMILES notation for 2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The canonical SMILES for 2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is NCC1(c2ccccc2)Oc2ccc(Cl)c(-c3c(C(N)=O)ccc(OC(F)F)c3F)c2C1O.
What is the InChIKey of 2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The InChIKey is ZBHWZFXFMHJNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O4/c24-13-7-9-14-18(20(30)23(10-28,33-14)11-4-2-1-3-5-11)17(13)16-12(21(29)31)6-8-15(19(16)25)32-22(26)27/h1-9,20,22,30H,10,28H2,(H2,29,31).
What are the key properties of 2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 478.85 g/mol, XLogP of 4.13, 6 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-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 156855597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).