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

C32H35F9N6O7 — CID 117074369

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

N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074369) has the molecular formula C32H35F9N6O7 and a molecular weight of 786.65 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117074369
• Molecular Formula: C32H35F9N6O7
• Molecular Weight: 786.65 g/mol
• Exact Mass: 786.24
• IUPAC Name: N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CC)CCNC(=O)c1ccc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c(OC)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H33F3N6O3.2C2HF3O2/c1-5-37(6-2)14-13-33-26(38)18-11-12-22(24(15-18)40-4)36-25-16-23(20(17-34-25)28(29,30)31)35-21-10-8-7-9-19(21)27(39)32-3;2*3-2(4,5)1(6)7/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,32,39)(H,33,38)(H2,34,35,36);2*(H,6,7)
• InChIKey: IOXDASJCLZCQJE-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 182.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.65
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 117074369) is N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CCNC(=O)c1ccc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c(OC)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IOXDASJCLZCQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3.2C2HF3O2/c1-5-37(6-2)14-13-33-26(38)18-11-12-22(24(15-18)40-4)36-25-16-23(20(17-34-25)28(29,30)31)35-21-10-8-7-9-19(21)27(39)32-3;2*3-2(4,5)1(6)7/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,32,39)(H,33,38)(H2,34,35,36);2*(H,6,7).

What are the key properties of N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 786.65 g/mol, XLogP of 6.29, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).