N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

C20H20F3NO3S — CID 8781862

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)17-8-4-7-16(11-17)12-19(25)24(13-15-5-2-1-3-6-15)18-9-10-28(26,27)14-18/h1-8,11,18H,9-10,12-14H2/t18-/m0/s1
InChIKeyCNPQSDKCXSGYLH-SFHVURJKSA-N
MW411.45 g/mol
LogP3.46
Rot. Bonds5

About N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 8781862) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID8781862
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)17-8-4-7-16(11-17)12-19(25)24(13-15-5-2-1-3-6-15)18-9-10-28(26,27)14-18/h1-8,11,18H,9-10,12-14H2/t18-/m0/s1
InChIKeyCNPQSDKCXSGYLH-SFHVURJKSA-N
XLogP3.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8501492
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 41409699
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-benzyl-N-cyclopropyl-2-(3-hydroxyphenyl)acetamide
CID 71935827
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 19114652
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8540241
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 8781862) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CNPQSDKCXSGYLH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c21-20(22,23)17-8-4-7-16(11-17)12-19(25)24(13-15-5-2-1-3-6-15)18-9-10-28(26,27)14-18/h1-8,11,18H,9-10,12-14H2/t18-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 411.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 8781862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).