2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide

C23H16ClF3N2O4 — CID 166749211

IUPAC2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide
SMILESNC[C@]1(c2cccc3c2OC(F)(F)O3)Cc2c(ccc(Cl)c2-c2c(F)cccc2C(N)=O)O1
InChIInChI=1S/C23H16ClF3N2O4/c24-14-7-8-16-12(18(14)19-11(21(29)30)3-1-5-15(19)25)9-22(10-28,31-16)13-4-2-6-17-20(13)33-23(26,27)32-17/h1-8H,9-10,28H2,(H2,29,30)/t22-/m0/s1
InChIKeyKPZKWZFWWHWHNG-QFIPXVFZSA-N
MW476.84 g/mol
LogP4.36
Rot. Bonds4

About 2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide

2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide (PubChem CID 166749211) has the molecular formula C23H16ClF3N2O4 and a molecular weight of 476.84 g/mol. Its IUPAC name is 2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide
PubChem CID166749211
Molecular FormulaC23H16ClF3N2O4
Molecular Weight476.84 g/mol
Exact Mass476.08
IUPAC Name2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide
SMILESNC[C@]1(c2cccc3c2OC(F)(F)O3)Cc2c(ccc(Cl)c2-c2c(F)cccc2C(N)=O)O1
InChIInChI=1S/C23H16ClF3N2O4/c24-14-7-8-16-12(18(14)19-11(21(29)30)3-1-5-15(19)25)9-22(10-28,31-16)13-4-2-6-17-20(13)33-23(26,27)32-17/h1-8H,9-10,28H2,(H2,29,30)/t22-/m0/s1
InChIKeyKPZKWZFWWHWHNG-QFIPXVFZSA-N
XLogP4.36
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.84
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
The IUPAC name of 2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide (CID 166749211) is 2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide.
What is the SMILES notation for 2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
The canonical SMILES for 2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide is NC[C@]1(c2cccc3c2OC(F)(F)O3)Cc2c(ccc(Cl)c2-c2c(F)cccc2C(N)=O)O1.
What is the InChIKey of 2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
The InChIKey is KPZKWZFWWHWHNG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H16ClF3N2O4/c24-14-7-8-16-12(18(14)19-11(21(29)30)3-1-5-15(19)25)9-22(10-28,31-16)13-4-2-6-17-20(13)33-23(26,27)32-17/h1-8H,9-10,28H2,(H2,29,30)/t22-/m0/s1.
What are the key properties of 2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide has a molecular weight of 476.84 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 166749211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).