2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide

C22H25F5N2O4S — CID 11854283

IUPAC2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide
SMILESCc1cc(C(C)NC(=O)COc2cc(F)c(C(C)(C)C(F)(F)F)c(F)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C22H25F5N2O4S/c1-12-8-14(6-7-18(12)29-34(5,31)32)13(2)28-19(30)11-33-15-9-16(23)20(17(24)10-15)21(3,4)22(25,26)27/h6-10,13,29H,11H2,1-5H3,(H,28,30)
InChIKeyNVGPUDXPSLOPSR-UHFFFAOYSA-N
MW508.51 g/mol
LogP4.74
Rot. Bonds8

About 2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide

2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide (PubChem CID 11854283) has the molecular formula C22H25F5N2O4S and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide
PubChem CID11854283
Molecular FormulaC22H25F5N2O4S
Molecular Weight508.51 g/mol
Exact Mass508.15
IUPAC Name2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide
SMILESCc1cc(C(C)NC(=O)COc2cc(F)c(C(C)(C)C(F)(F)F)c(F)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C22H25F5N2O4S/c1-12-8-14(6-7-18(12)29-34(5,31)32)13(2)28-19(30)11-33-15-9-16(23)20(17(24)10-15)21(3,4)22(25,26)27/h6-10,13,29H,11H2,1-5H3,(H,28,30)
InChIKeyNVGPUDXPSLOPSR-UHFFFAOYSA-N
XLogP4.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide?
The IUPAC name of 2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide (CID 11854283) is 2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide.
What is the SMILES notation for 2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide?
The canonical SMILES for 2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide is Cc1cc(C(C)NC(=O)COc2cc(F)c(C(C)(C)C(F)(F)F)c(F)c2)ccc1NS(C)(=O)=O.
What is the InChIKey of 2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide?
The InChIKey is NVGPUDXPSLOPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N2O4S/c1-12-8-14(6-7-18(12)29-34(5,31)32)13(2)28-19(30)11-33-15-9-16(23)20(17(24)10-15)21(3,4)22(25,26)27/h6-10,13,29H,11H2,1-5H3,(H,28,30).
What are the key properties of 2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide?
2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide has a molecular weight of 508.51 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide is sourced from PubChem (CID 11854283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).