N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C15H18F3N3O5S — CID 25409026

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCN(C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3N3O5S/c1-20(11-5-7-27(25,26)9-11)14(22)4-6-19-12-3-2-10(15(16,17)18)8-13(12)21(23)24/h2-3,8,11,19H,4-7,9H2,1H3/t11-/m1/s1
InChIKeyRYMRVRRZRWJBTB-LLVKDONJSA-N
MW409.39 g/mol
LogP2.06
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 25409026) has the molecular formula C15H18F3N3O5S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID25409026
Molecular FormulaC15H18F3N3O5S
Molecular Weight409.39 g/mol
Exact Mass409.09
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCN(C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3N3O5S/c1-20(11-5-7-27(25,26)9-11)14(22)4-6-19-12-3-2-10(15(16,17)18)8-13(12)21(23)24/h2-3,8,11,19H,4-7,9H2,1H3/t11-/m1/s1
InChIKeyRYMRVRRZRWJBTB-LLVKDONJSA-N
XLogP2.06
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
CID 119194560
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119654510
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026665
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 56566243
N-(1,1-dioxothiolan-3-yl)-3-(2-ethoxyanilino)-N-methylpropanamide
CID 109026654
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 120816029
methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
CID 109026668
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(2,4,6-trimethylanilino)propanamide
CID 109026631

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 25409026) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is CN(C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is RYMRVRRZRWJBTB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18F3N3O5S/c1-20(11-5-7-27(25,26)9-11)14(22)4-6-19-12-3-2-10(15(16,17)18)8-13(12)21(23)24/h2-3,8,11,19H,4-7,9H2,1H3/t11-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 409.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 25409026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).