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

C23H15F4NOS — CID 59193944

IUPAC3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H15F4NOS/c24-20-8-7-18(14-4-2-5-15(11-14)22(28)29)21-19(20)12-17(30-21)10-13-3-1-6-16(9-13)23(25,26)27/h1-9,11-12H,10H2,(H2,28,29)
InChIKeyBVCKQLUZNCUDSE-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.42
Rot. Bonds4

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

3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59193944) has the molecular formula C23H15F4NOS and a molecular weight of 429.44 g/mol. Its IUPAC name is 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound Name3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59193944
Molecular FormulaC23H15F4NOS
Molecular Weight429.44 g/mol
Exact Mass429.08
IUPAC Name3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H15F4NOS/c24-20-8-7-18(14-4-2-5-15(11-14)22(28)29)21-19(20)12-17(30-21)10-13-3-1-6-16(9-13)23(25,26)27/h1-9,11-12H,10H2,(H2,28,29)
InChIKeyBVCKQLUZNCUDSE-UHFFFAOYSA-N
XLogP6.42
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 59193944) is 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is NC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is BVCKQLUZNCUDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4NOS/c24-20-8-7-18(14-4-2-5-15(11-14)22(28)29)21-19(20)12-17(30-21)10-13-3-1-6-16(9-13)23(25,26)27/h1-9,11-12H,10H2,(H2,28,29).
What are the key properties of 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 429.44 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).