1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide

C22H21F3N4O4S — CID 14053377

IUPAC1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESCC(C)c1cc(Oc2ccc(C(F)(F)F)cn2)ccc1NC(=O)C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C22H21F3N4O4S/c1-11(2)14-9-13(33-16-8-5-12(10-26-16)22(23,24)25)6-7-15(14)27-18(30)17-19(31)28(3)21(34)29(4)20(17)32/h5-11,17H,1-4H3,(H,27,30)
InChIKeyNHQMBSNVHQOGMG-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.79
Rot. Bonds5

About 1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide

1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 14053377) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID14053377
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESCC(C)c1cc(Oc2ccc(C(F)(F)F)cn2)ccc1NC(=O)C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C22H21F3N4O4S/c1-11(2)14-9-13(33-16-8-5-12(10-26-16)22(23,24)25)6-7-15(14)27-18(30)17-19(31)28(3)21(34)29(4)20(17)32/h5-11,17H,1-4H3,(H,27,30)
InChIKeyNHQMBSNVHQOGMG-UHFFFAOYSA-N
XLogP3.79
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-[2-fluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 166074063
N-(1-propan-2-ylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24532478
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
N-[2-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 140682543
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
N-(2-butan-2-ylpyrazol-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 78824297
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 12877616
(4S)-N-[4-fluoro-2-methoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 166074010
N-[4-fluoro-2-methoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 166074005
2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)pyridine
CID 895271
2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(2,4,5-trifluorophenyl)propanamide
CID 74394698

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of 1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 14053377) is 1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide is CC(C)c1cc(Oc2ccc(C(F)(F)F)cn2)ccc1NC(=O)C1C(=O)N(C)C(=S)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is NHQMBSNVHQOGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-11(2)14-9-13(33-16-8-5-12(10-26-16)22(23,24)25)6-7-15(14)27-18(30)17-19(31)28(3)21(34)29(4)20(17)32/h5-11,17H,1-4H3,(H,27,30).
What are the key properties of 1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide?
1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4,6-dioxo-N-[2-propan-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 14053377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).