NZVJAIYUTCSIRH-UHFFFAOYSA-N

C₂₂H₂₇F₃IN₃O₃ — CID 24854731

About NZVJAIYUTCSIRH-UHFFFAOYSA-N

NZVJAIYUTCSIRH-UHFFFAOYSA-N (PubChem CID 24854731) has the molecular formula C₂₂H₂₇F₃IN₃O₃ and a molecular weight of 565.37 g/mol. Its IUPAC name is N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: NZVJAIYUTCSIRH-UHFFFAOYSA-N
• PubChem CID: 24854731
• Molecular Formula: C₂₂H₂₇F₃IN₃O₃
• Molecular Weight: 565.37 g/mol
• Exact Mass: 565.10
• IUPAC Name: N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CCOc1cc(CN2CCC(Nc3ccc(C(F)(F)F)cn3)CC2)cc(OCOC)c1I
• InChI: InChI=1S/C22H27F3IN3O3/c1-3-31-18-10-15(11-19(21(18)26)32-14-30-2)13-29-8-6-17(7-9-29)28-20-5-4-16(12-27-20)22(23,24)25/h4-5,10-12,17H,3,6-9,13-14H2,1-2H3,(H,27,28)
• InChIKey: NZVJAIYUTCSIRH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 55.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.37
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of NZVJAIYUTCSIRH-UHFFFAOYSA-N?

The IUPAC name of NZVJAIYUTCSIRH-UHFFFAOYSA-N (CID 24854731) is N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for NZVJAIYUTCSIRH-UHFFFAOYSA-N?

The canonical SMILES for NZVJAIYUTCSIRH-UHFFFAOYSA-N is CCOc1cc(CN2CCC(Nc3ccc(C(F)(F)F)cn3)CC2)cc(OCOC)c1I.

What is the InChIKey of NZVJAIYUTCSIRH-UHFFFAOYSA-N?

The InChIKey is NZVJAIYUTCSIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3IN3O3/c1-3-31-18-10-15(11-19(21(18)26)32-14-30-2)13-29-8-6-17(7-9-29)28-20-5-4-16(12-27-20)22(23,24)25/h4-5,10-12,17H,3,6-9,13-14H2,1-2H3,(H,27,28).

What are the key properties of NZVJAIYUTCSIRH-UHFFFAOYSA-N?

NZVJAIYUTCSIRH-UHFFFAOYSA-N has a molecular weight of 565.37 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for NZVJAIYUTCSIRH-UHFFFAOYSA-N is sourced from PubChem (CID 24854731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 24854731 — identifiers, structure, computed properties (public domain)

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