2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide

C26H33F6N5O3 — CID 145433515

About 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide

2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide (PubChem CID 145433515) has the molecular formula C26H33F6N5O3 and a molecular weight of 577.57 g/mol. Its IUPAC name is 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide
• PubChem CID: 145433515
• Molecular Formula: C26H33F6N5O3
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.25
• IUPAC Name: 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide
• SMILES: COc1cc(C(F)(F)F)ccc1CCNC=O.OCCC1CCN(c2cc(N3CCC3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C15H21F3N4O.C11H12F3NO2/c16-15(17,18)14-19-12(21-5-1-6-21)10-13(20-14)22-7-2-11(3-8-22)4-9-23;1-17-10-6-9(11(12,13)14)3-2-8(10)4-5-15-7-16/h10-11,23H,1-9H2;2-3,6-7H,4-5H2,1H3,(H,15,16)
• InChIKey: LPMRZIBWYBVKCE-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide?

The IUPAC name of 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide (CID 145433515) is 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide.

What is the SMILES notation for 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide?

The canonical SMILES for 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide is COc1cc(C(F)(F)F)ccc1CCNC=O.OCCC1CCN(c2cc(N3CCC3)nc(C(F)(F)F)n2)CC1.

What is the InChIKey of 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide?

The InChIKey is LPMRZIBWYBVKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O.C11H12F3NO2/c16-15(17,18)14-19-12(21-5-1-6-21)10-13(20-14)22-7-2-11(3-8-22)4-9-23;1-17-10-6-9(11(12,13)14)3-2-8(10)4-5-15-7-16/h10-11,23H,1-9H2;2-3,6-7H,4-5H2,1H3,(H,15,16).

What are the key properties of 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide?

2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide has a molecular weight of 577.57 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide is sourced from PubChem (CID 145433515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).