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

C24H18F3NOS — CID 59193736

IUPAC3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESCc1c(Cc2cccc(C(F)(F)F)c2)sc2c(-c3cccc(C(N)=O)c3)cccc12
InChIInChI=1S/C24H18F3NOS/c1-14-19-9-4-10-20(16-6-3-7-17(13-16)23(28)29)22(19)30-21(14)12-15-5-2-8-18(11-15)24(25,26)27/h2-11,13H,12H2,1H3,(H2,28,29)
InChIKeyIZKVQVCCNVKBMG-UHFFFAOYSA-N
MW425.48 g/mol
LogP6.59
Rot. Bonds4

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

3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59193736) has the molecular formula C24H18F3NOS and a molecular weight of 425.48 g/mol. Its IUPAC name is 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound Name3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59193736
Molecular FormulaC24H18F3NOS
Molecular Weight425.48 g/mol
Exact Mass425.11
IUPAC Name3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESCc1c(Cc2cccc(C(F)(F)F)c2)sc2c(-c3cccc(C(N)=O)c3)cccc12
InChIInChI=1S/C24H18F3NOS/c1-14-19-9-4-10-20(16-6-3-7-17(13-16)23(28)29)22(19)30-21(14)12-15-5-2-8-18(11-15)24(25,26)27/h2-11,13H,12H2,1H3,(H2,28,29)
InChIKeyIZKVQVCCNVKBMG-UHFFFAOYSA-N
XLogP6.59
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 59193736) is 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is Cc1c(Cc2cccc(C(F)(F)F)c2)sc2c(-c3cccc(C(N)=O)c3)cccc12.
What is the InChIKey of 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is IZKVQVCCNVKBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NOS/c1-14-19-9-4-10-20(16-6-3-7-17(13-16)23(28)29)22(19)30-21(14)12-15-5-2-8-18(11-15)24(25,26)27/h2-11,13H,12H2,1H3,(H2,28,29).
What are the key properties of 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 425.48 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).