[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone

C26H33F3N6O3 — CID 170734352

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone (PubChem CID 170734352) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone
• PubChem CID: 170734352
• Molecular Formula: C26H33F3N6O3
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.26
• IUPAC Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone
• SMILES: C=Nc1c(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)ccnc1NCC1CNCC(C)(C)O1
• InChI: InChI=1S/C26H33F3N6O3/c1-25(2)15-32-13-18(37-25)14-34-23-22(31-3)19(6-9-33-23)16-7-10-35(11-8-16)24(36)20-5-4-17(12-21(20)30)38-26(27,28)29/h4-6,9,12,16,18,32H,3,7-8,10-11,13-15,30H2,1-2H3,(H,33,34)
• InChIKey: JPPOYCHOPGFMEW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 114.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone?

The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone (CID 170734352) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone.

What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone?

The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone is C=Nc1c(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)ccnc1NCC1CNCC(C)(C)O1.

What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone?

The InChIKey is JPPOYCHOPGFMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-25(2)15-32-13-18(37-25)14-34-23-22(31-3)19(6-9-33-23)16-7-10-35(11-8-16)24(36)20-5-4-17(12-21(20)30)38-26(27,28)29/h4-6,9,12,16,18,32H,3,7-8,10-11,13-15,30H2,1-2H3,(H,33,34).

What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone?

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 534.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(6,6-dimethylmorpholin-2-yl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 170734352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).