N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

C16H19F3N2O5S — CID 47056370

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H19F3N2O5S/c17-16(18,19)26-13-3-1-11(2-4-13)9-15(23)20-7-5-14(22)21-12-6-8-27(24,25)10-12/h1-4,12H,5-10H2,(H,20,23)(H,21,22)
InChIKeyQGXWBWUTRHRDEI-UHFFFAOYSA-N
MW408.40 g/mol
LogP0.94
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (PubChem CID 47056370) has the molecular formula C16H19F3N2O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
PubChem CID47056370
Molecular FormulaC16H19F3N2O5S
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H19F3N2O5S/c17-16(18,19)26-13-3-1-11(2-4-13)9-15(23)20-7-5-14(22)21-12-6-8-27(24,25)10-12/h1-4,12H,5-10H2,(H,20,23)(H,21,22)
InChIKeyQGXWBWUTRHRDEI-UHFFFAOYSA-N
XLogP0.94
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 56684941
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide
CID 51949005
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]furan-2-carboxamide
CID 51981184
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 42650220
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111271435
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111299639

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (CID 47056370) is N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is O=C(Cc1ccc(OC(F)(F)F)cc1)NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The InChIKey is QGXWBWUTRHRDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5S/c17-16(18,19)26-13-3-1-11(2-4-13)9-15(23)20-7-5-14(22)21-12-6-8-27(24,25)10-12/h1-4,12H,5-10H2,(H,20,23)(H,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide has a molecular weight of 408.40 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 47056370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).