3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

C27H27F6N5O5 — CID 117074329

About 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074329) has the molecular formula C27H27F6N5O5 and a molecular weight of 615.53 g/mol. Its IUPAC name is 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117074329
• Molecular Formula: C27H27F6N5O5
• Molecular Weight: 615.53 g/mol
• Exact Mass: 615.19
• IUPAC Name: 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)c1cccc(Nc2cc(Nc3ccc(N4CCOCC4)cc3OC)ncc2C(F)(F)F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26F3N5O3.C2HF3O2/c1-29-24(34)16-4-3-5-17(12-16)31-21-14-23(30-15-19(21)25(26,27)28)32-20-7-6-18(13-22(20)35-2)33-8-10-36-11-9-33;3-2(4,5)1(6)7/h3-7,12-15H,8-11H2,1-2H3,(H,29,34)(H2,30,31,32);(H,6,7)
• InChIKey: BDSIWCROJPZYBP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 125.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.53
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 117074329) is 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cccc(Nc2cc(Nc3ccc(N4CCOCC4)cc3OC)ncc2C(F)(F)F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is BDSIWCROJPZYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3.C2HF3O2/c1-29-24(34)16-4-3-5-17(12-16)31-21-14-23(30-15-19(21)25(26,27)28)32-20-7-6-18(13-22(20)35-2)33-8-10-36-11-9-33;3-2(4,5)1(6)7/h3-7,12-15H,8-11H2,1-2H3,(H,29,34)(H2,30,31,32);(H,6,7).

What are the key properties of 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 615.53 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).