2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide

C19H17ClF3N3O4 — CID 52943578

IUPAC2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
SMILESCNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl
InChIInChI=1S/C19H17ClF3N3O4/c1-10(16(27)18(29)24-2)26-17(28)12-6-7-13(14(15(12)20)19(21,22)23)30-9-11-5-3-4-8-25-11/h3-8,10H,9H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyIKTYGNJRDVXHJL-UHFFFAOYSA-N
MW443.81 g/mol
LogP2.77
Rot. Bonds7

About 2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide

2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide (PubChem CID 52943578) has the molecular formula C19H17ClF3N3O4 and a molecular weight of 443.81 g/mol. Its IUPAC name is 2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
PubChem CID52943578
Molecular FormulaC19H17ClF3N3O4
Molecular Weight443.81 g/mol
Exact Mass443.09
IUPAC Name2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
SMILESCNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl
InChIInChI=1S/C19H17ClF3N3O4/c1-10(16(27)18(29)24-2)26-17(28)12-6-7-13(14(15(12)20)19(21,22)23)30-9-11-5-3-4-8-25-11/h3-8,10H,9H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyIKTYGNJRDVXHJL-UHFFFAOYSA-N
XLogP2.77
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide (CID 52943578) is 2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide is CNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide?
The InChIKey is IKTYGNJRDVXHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O4/c1-10(16(27)18(29)24-2)26-17(28)12-6-7-13(14(15(12)20)19(21,22)23)30-9-11-5-3-4-8-25-11/h3-8,10H,9H2,1-2H3,(H,24,29)(H,26,28).
What are the key properties of 2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide?
2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide has a molecular weight of 443.81 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52943578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).