2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide

C25H20F2N2O2S — CID 45280027

IUPAC2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide
SMILESCC(C)(O)c1sc(-c2cccnc2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H20F2N2O2S/c1-25(2,31)23-18(13-21(32-23)16-5-4-12-28-14-16)15-8-10-17(11-9-15)29-24(30)22-19(26)6-3-7-20(22)27/h3-14,31H,1-2H3,(H,29,30)
InChIKeyUADSWAOIMLMDKF-UHFFFAOYSA-N
MW450.51 g/mol
LogP6.24
Rot. Bonds5

About 2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide

2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide (PubChem CID 45280027) has the molecular formula C25H20F2N2O2S and a molecular weight of 450.51 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide
PubChem CID45280027
Molecular FormulaC25H20F2N2O2S
Molecular Weight450.51 g/mol
Exact Mass450.12
IUPAC Name2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide
SMILESCC(C)(O)c1sc(-c2cccnc2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H20F2N2O2S/c1-25(2,31)23-18(13-21(32-23)16-5-4-12-28-14-16)15-8-10-17(11-9-15)29-24(30)22-19(26)6-3-7-20(22)27/h3-14,31H,1-2H3,(H,29,30)
InChIKeyUADSWAOIMLMDKF-UHFFFAOYSA-N
XLogP6.24
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide (CID 45280027) is 2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide is CC(C)(O)c1sc(-c2cccnc2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of 2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide?
The InChIKey is UADSWAOIMLMDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O2S/c1-25(2,31)23-18(13-21(32-23)16-5-4-12-28-14-16)15-8-10-17(11-9-15)29-24(30)22-19(26)6-3-7-20(22)27/h3-14,31H,1-2H3,(H,29,30).
What are the key properties of 2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide?
2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide has a molecular weight of 450.51 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]phenyl]benzamide is sourced from PubChem (CID 45280027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).