N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide

C22H21Cl2F2NO2S — CID 123148553

IUPACN-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
SMILESCC(=O)NC1CCc2cc(C3CC(c4cc(Cl)cc(Cl)c4)(C(F)F)SCO3)ccc21
InChIInChI=1S/C22H21Cl2F2NO2S/c1-12(28)27-19-5-3-13-6-14(2-4-18(13)19)20-10-22(21(25)26,30-11-29-20)15-7-16(23)9-17(24)8-15/h2,4,6-9,19-21H,3,5,10-11H2,1H3,(H,27,28)
InChIKeyWTYKKPOPUMNMAZ-UHFFFAOYSA-N
MW472.38 g/mol
LogP6.43
Rot. Bonds4

About N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide

N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide (PubChem CID 123148553) has the molecular formula C22H21Cl2F2NO2S and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
PubChem CID123148553
Molecular FormulaC22H21Cl2F2NO2S
Molecular Weight472.38 g/mol
Exact Mass471.06
IUPAC NameN-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
SMILESCC(=O)NC1CCc2cc(C3CC(c4cc(Cl)cc(Cl)c4)(C(F)F)SCO3)ccc21
InChIInChI=1S/C22H21Cl2F2NO2S/c1-12(28)27-19-5-3-13-6-14(2-4-18(13)19)20-10-22(21(25)26,30-11-29-20)15-7-16(23)9-17(24)8-15/h2,4,6-9,19-21H,3,5,10-11H2,1H3,(H,27,28)
InChIKeyWTYKKPOPUMNMAZ-UHFFFAOYSA-N
XLogP6.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 71511848
CID 71511848
CID 126484624
CID 126484624
CID 142601846
CID 142601846
CID 142601856
CID 142601856

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide?
The IUPAC name of N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide (CID 123148553) is N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide.
What is the SMILES notation for N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide?
The canonical SMILES for N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide is CC(=O)NC1CCc2cc(C3CC(c4cc(Cl)cc(Cl)c4)(C(F)F)SCO3)ccc21.
What is the InChIKey of N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide?
The InChIKey is WTYKKPOPUMNMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2NO2S/c1-12(28)27-19-5-3-13-6-14(2-4-18(13)19)20-10-22(21(25)26,30-11-29-20)15-7-16(23)9-17(24)8-15/h2,4,6-9,19-21H,3,5,10-11H2,1H3,(H,27,28).
What are the key properties of N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide?
N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide has a molecular weight of 472.38 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3,5-dichlorophenyl)-4-(difluoromethyl)-1,3-oxathian-6-yl]-2,3-dihydro-1H-inden-1-yl]acetamide is sourced from PubChem (CID 123148553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).