3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide

C23H14F5NOS — CID 59193795

IUPAC3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1cc(F)cc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H14F5NOS/c24-16-9-13(8-14(10-16)22(29)30)18-4-5-20(25)19-11-17(31-21(18)19)7-12-2-1-3-15(6-12)23(26,27)28/h1-6,8-11H,7H2,(H2,29,30)
InChIKeyCHBZDYYUHBLSHM-UHFFFAOYSA-N
MW447.43 g/mol
LogP6.55
Rot. Bonds4

About 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide

3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59193795) has the molecular formula C23H14F5NOS and a molecular weight of 447.43 g/mol. Its IUPAC name is 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59193795
Molecular FormulaC23H14F5NOS
Molecular Weight447.43 g/mol
Exact Mass447.07
IUPAC Name3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1cc(F)cc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H14F5NOS/c24-16-9-13(8-14(10-16)22(29)30)18-4-5-20(25)19-11-17(31-21(18)19)7-12-2-1-3-15(6-12)23(26,27)28/h1-6,8-11H,7H2,(H2,29,30)
InChIKeyCHBZDYYUHBLSHM-UHFFFAOYSA-N
XLogP6.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 59193795) is 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is NC(=O)c1cc(F)cc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is CHBZDYYUHBLSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5NOS/c24-16-9-13(8-14(10-16)22(29)30)18-4-5-20(25)19-11-17(31-21(18)19)7-12-2-1-3-15(6-12)23(26,27)28/h1-6,8-11H,7H2,(H2,29,30).
What are the key properties of 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 447.43 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).