1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid

C22H22F3NO2S2 — CID 67133955

IUPAC1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESCC(CCc1cccc(C(F)(F)F)c1)SC1C(C(=O)O)=CC=CN1Cc1cccs1
InChIInChI=1S/C22H22F3NO2S2/c1-15(9-10-16-5-2-6-17(13-16)22(23,24)25)30-20-19(21(27)28)8-3-11-26(20)14-18-7-4-12-29-18/h2-8,11-13,15,20H,9-10,14H2,1H3,(H,27,28)
InChIKeyBZALIJBIVZBWIJ-UHFFFAOYSA-N
MW453.55 g/mol
LogP6.19
Rot. Bonds8

About 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid

1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133955) has the molecular formula C22H22F3NO2S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133955
Molecular FormulaC22H22F3NO2S2
Molecular Weight453.55 g/mol
Exact Mass453.10
IUPAC Name1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESCC(CCc1cccc(C(F)(F)F)c1)SC1C(C(=O)O)=CC=CN1Cc1cccs1
InChIInChI=1S/C22H22F3NO2S2/c1-15(9-10-16-5-2-6-17(13-16)22(23,24)25)30-20-19(21(27)28)8-3-11-26(20)14-18-7-4-12-29-18/h2-8,11-13,15,20H,9-10,14H2,1H3,(H,27,28)
InChIKeyBZALIJBIVZBWIJ-UHFFFAOYSA-N
XLogP6.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67133955) is 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid is CC(CCc1cccc(C(F)(F)F)c1)SC1C(C(=O)O)=CC=CN1Cc1cccs1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is BZALIJBIVZBWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2S2/c1-15(9-10-16-5-2-6-17(13-16)22(23,24)25)30-20-19(21(27)28)8-3-11-26(20)14-18-7-4-12-29-18/h2-8,11-13,15,20H,9-10,14H2,1H3,(H,27,28).
What are the key properties of 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 453.55 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).