3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

C26H25F6N5O5 — CID 117074531

IUPAC3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F3N5O3.C2HF3O2/c1-28-22(33)15-7-5-6-8-17(15)30-19-12-21(29-13-16(19)24(25,26)27)31-18-10-9-14(11-20(18)35-4)23(34)32(2)3;3-2(4,5)1(6)7/h5-13H,1-4H3,(H,28,33)(H2,29,30,31);(H,6,7)
InChIKeyXFYTWBRQELGLSN-UHFFFAOYSA-N
MW601.50 g/mol
LogP5.29
Rot. Bonds7

About 3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074531) has the molecular formula C26H25F6N5O5 and a molecular weight of 601.50 g/mol. Its IUPAC name is 3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID117074531
Molecular FormulaC26H25F6N5O5
Molecular Weight601.50 g/mol
Exact Mass601.18
IUPAC Name3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F3N5O3.C2HF3O2/c1-28-22(33)15-7-5-6-8-17(15)30-19-12-21(29-13-16(19)24(25,26)27)31-18-10-9-14(11-20(18)35-4)23(34)32(2)3;3-2(4,5)1(6)7/h5-13H,1-4H3,(H,28,33)(H2,29,30,31);(H,6,7)
InChIKeyXFYTWBRQELGLSN-UHFFFAOYSA-N
XLogP5.29
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.50
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 117074531) is 3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XFYTWBRQELGLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3.C2HF3O2/c1-28-22(33)15-7-5-6-8-17(15)30-19-12-21(29-13-16(19)24(25,26)27)31-18-10-9-14(11-20(18)35-4)23(34)32(2)3;3-2(4,5)1(6)7/h5-13H,1-4H3,(H,28,33)(H2,29,30,31);(H,6,7).
What are the key properties of 3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).