3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide

C15H18F3N3O4S — CID 39310298

IUPAC3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3N3O4S/c16-15(17,18)10-2-1-3-11(8-10)20-13(22)4-6-19-14(23)21-12-5-7-26(24,25)9-12/h1-3,8,12H,4-7,9H2,(H,20,22)(H2,19,21,23)/t12-/m1/s1
InChIKeyCPDSEKZADYMBSA-GFCCVEGCSA-N
MW393.39 g/mol
LogP1.52
Rot. Bonds5

About 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide

3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 39310298) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID39310298
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC Name3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3N3O4S/c16-15(17,18)10-2-1-3-11(8-10)20-13(22)4-6-19-14(23)21-12-5-7-26(24,25)9-12/h1-3,8,12H,4-7,9H2,(H,20,22)(H2,19,21,23)/t12-/m1/s1
InChIKeyCPDSEKZADYMBSA-GFCCVEGCSA-N
XLogP1.52
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109026520
N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51721555
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9043709
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 39336830
(3R)-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 7116118
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111267241
N-(3-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51718598
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735303
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 6601288
4-chloro-N-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzamide
CID 7900650

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 39310298) is 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CPDSEKZADYMBSA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c16-15(17,18)10-2-1-3-11(8-10)20-13(22)4-6-19-14(23)21-12-5-7-26(24,25)9-12/h1-3,8,12H,4-7,9H2,(H,20,22)(H2,19,21,23)/t12-/m1/s1.
What are the key properties of 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide?
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 393.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 39310298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).