3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide

C22H20F3NO4S — CID 45267253

IUPAC3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIInChI=1S/C22H20F3NO4S/c1-29-18-7-5-15(13-19(18)30-10-9-27)21(28)26-20-8-6-17(31-20)12-14-3-2-4-16(11-14)22(23,24)25/h2-8,11,13,27H,9-10,12H2,1H3,(H,26,28)
InChIKeyRWLJEWOYURWKLV-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.99
Rot. Bonds8

About 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide

3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide (PubChem CID 45267253) has the molecular formula C22H20F3NO4S and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide
PubChem CID45267253
Molecular FormulaC22H20F3NO4S
Molecular Weight451.47 g/mol
Exact Mass451.11
IUPAC Name3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIInChI=1S/C22H20F3NO4S/c1-29-18-7-5-15(13-19(18)30-10-9-27)21(28)26-20-8-6-17(31-20)12-14-3-2-4-16(11-14)22(23,24)25/h2-8,11,13,27H,9-10,12H2,1H3,(H,26,28)
InChIKeyRWLJEWOYURWKLV-UHFFFAOYSA-N
XLogP4.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide?
The IUPAC name of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide (CID 45267253) is 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide?
The canonical SMILES for 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide is COc1ccc(C(=O)Nc2ccc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO.
What is the InChIKey of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide?
The InChIKey is RWLJEWOYURWKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S/c1-29-18-7-5-15(13-19(18)30-10-9-27)21(28)26-20-8-6-17(31-20)12-14-3-2-4-16(11-14)22(23,24)25/h2-8,11,13,27H,9-10,12H2,1H3,(H,26,28).
What are the key properties of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide?
3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide has a molecular weight of 451.47 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 45267253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).