N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid

C51H34F6N2O5 — CID 87301910

IUPACN-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid
SMILESO=C(Nc1cccnc1)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C28H19F3N2O2.C23H15F3O3/c29-28(30,31)21-8-1-5-18(13-21)14-23-16-25-24(10-3-11-26(25)35-23)19-6-2-7-20(15-19)27(34)33-22-9-4-12-32-17-22;24-23(25,26)17-7-1-4-14(10-17)11-18-13-20-19(8-3-9-21(20)29-18)15-5-2-6-16(12-15)22(27)28/h1-13,15-17H,14H2,(H,33,34);1-10,12-13H,11H2,(H,27,28)
InChIKeyARRLFKPGVFMTPJ-UHFFFAOYSA-N
MW868.83 g/mol
LogP13.76
Rot. Bonds9

About N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid

N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid (PubChem CID 87301910) has the molecular formula C51H34F6N2O5 and a molecular weight of 868.83 g/mol. Its IUPAC name is N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid.

Molecular Properties

Compound NameN-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid
PubChem CID87301910
Molecular FormulaC51H34F6N2O5
Molecular Weight868.83 g/mol
Exact Mass868.24
IUPAC NameN-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid
SMILESO=C(Nc1cccnc1)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C28H19F3N2O2.C23H15F3O3/c29-28(30,31)21-8-1-5-18(13-21)14-23-16-25-24(10-3-11-26(25)35-23)19-6-2-7-20(15-19)27(34)33-22-9-4-12-32-17-22;24-23(25,26)17-7-1-4-14(10-17)11-18-13-20-19(8-3-9-21(20)29-18)15-5-2-6-16(12-15)22(27)28/h1-13,15-17H,14H2,(H,33,34);1-10,12-13H,11H2,(H,27,28)
InChIKeyARRLFKPGVFMTPJ-UHFFFAOYSA-N
XLogP13.76
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.83
LogP ≤ 513.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid?
The IUPAC name of N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid (CID 87301910) is N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid.
What is the SMILES notation for N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid?
The canonical SMILES for N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid is O=C(Nc1cccnc1)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid?
The InChIKey is ARRLFKPGVFMTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O2.C23H15F3O3/c29-28(30,31)21-8-1-5-18(13-21)14-23-16-25-24(10-3-11-26(25)35-23)19-6-2-7-20(15-19)27(34)33-22-9-4-12-32-17-22;24-23(25,26)17-7-1-4-14(10-17)11-18-13-20-19(8-3-9-21(20)29-18)15-5-2-6-16(12-15)22(27)28/h1-13,15-17H,14H2,(H,33,34);1-10,12-13H,11H2,(H,27,28).
What are the key properties of N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid?
N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid has a molecular weight of 868.83 g/mol, XLogP of 13.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoic acid is sourced from PubChem (CID 87301910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).