5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one

C26H18F4N2O3S2 — CID 148774360

IUPAC5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(F)c(C(F)(F)F)c5)c4)s3)ccc2C1=O
InChIInChI=1S/C26H18F4N2O3S2/c1-32-13-18-9-16(2-4-20(18)25(32)33)23-6-7-24(36-23)17-8-15(11-31-12-17)14-37(34,35)19-3-5-22(27)21(10-19)26(28,29)30/h2-12H,13-14H2,1H3
InChIKeyOJAWDJRREQBYNF-UHFFFAOYSA-N
MW546.57 g/mol
LogP6.19
Rot. Bonds5

About 5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one

5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 148774360) has the molecular formula C26H18F4N2O3S2 and a molecular weight of 546.57 g/mol. Its IUPAC name is 5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
PubChem CID148774360
Molecular FormulaC26H18F4N2O3S2
Molecular Weight546.57 g/mol
Exact Mass546.07
IUPAC Name5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(F)c(C(F)(F)F)c5)c4)s3)ccc2C1=O
InChIInChI=1S/C26H18F4N2O3S2/c1-32-13-18-9-16(2-4-20(18)25(32)33)23-6-7-24(36-23)17-8-15(11-31-12-17)14-37(34,35)19-3-5-22(27)21(10-19)26(28,29)30/h2-12H,13-14H2,1H3
InChIKeyOJAWDJRREQBYNF-UHFFFAOYSA-N
XLogP6.19
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (CID 148774360) is 5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is CN1Cc2cc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(F)c(C(F)(F)F)c5)c4)s3)ccc2C1=O.
What is the InChIKey of 5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is OJAWDJRREQBYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N2O3S2/c1-32-13-18-9-16(2-4-20(18)25(32)33)23-6-7-24(36-23)17-8-15(11-31-12-17)14-37(34,35)19-3-5-22(27)21(10-19)26(28,29)30/h2-12H,13-14H2,1H3.
What are the key properties of 5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 546.57 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 148774360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).