2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid

C24H19Cl2F3N2O4 — CID 166749007

IUPAC2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid
SMILESNC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(Cl)cccc2C(N)=O)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18Cl2N2O2.C2HF3O2/c23-16-8-4-7-14(21(26)27)19(16)20-15-11-22(12-25,13-5-2-1-3-6-13)28-18(15)10-9-17(20)24;3-2(4,5)1(6)7/h1-10H,11-12,25H2,(H2,26,27);(H,6,7)/t22-;/m1./s1
InChIKeyMQRPAMYPCIQZCX-VZYDHVRKSA-N
MW527.33 g/mol
LogP5.18
Rot. Bonds4

About 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid

2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 166749007) has the molecular formula C24H19Cl2F3N2O4 and a molecular weight of 527.33 g/mol. Its IUPAC name is 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID166749007
Molecular FormulaC24H19Cl2F3N2O4
Molecular Weight527.33 g/mol
Exact Mass526.07
IUPAC Name2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid
SMILESNC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(Cl)cccc2C(N)=O)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18Cl2N2O2.C2HF3O2/c23-16-8-4-7-14(21(26)27)19(16)20-15-11-22(12-25,13-5-2-1-3-6-13)28-18(15)10-9-17(20)24;3-2(4,5)1(6)7/h1-10H,11-12,25H2,(H2,26,27);(H,6,7)/t22-;/m1./s1
InChIKeyMQRPAMYPCIQZCX-VZYDHVRKSA-N
XLogP5.18
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.33
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide
CID 156855666
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
4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
CID 156855687
2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide
CID 166749211
tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860378
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide
CID 159629532
2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156856079
2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 157340416
methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate
CID 156855634
4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 156856398
4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
CID 156855833

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid (CID 166749007) is 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid is NC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(Cl)cccc2C(N)=O)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is MQRPAMYPCIQZCX-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2.C2HF3O2/c23-16-8-4-7-14(21(26)27)19(16)20-15-11-22(12-25,13-5-2-1-3-6-13)28-18(15)10-9-17(20)24;3-2(4,5)1(6)7/h1-10H,11-12,25H2,(H2,26,27);(H,6,7)/t22-;/m1./s1.
What are the key properties of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid?
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.33 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166749007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).