GXOYNBTVJDTLKB-YKSBVNFPSA-N

C₂₅H₃₂F₄N₄O — CID 121304410

About GXOYNBTVJDTLKB-YKSBVNFPSA-N

GXOYNBTVJDTLKB-YKSBVNFPSA-N (PubChem CID 121304410) has the molecular formula C₂₅H₃₂F₄N₄O and a molecular weight of 480.55 g/mol. Its IUPAC name is (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane.

Molecular Properties

• Compound Name: GXOYNBTVJDTLKB-YKSBVNFPSA-N
• PubChem CID: 121304410
• Molecular Formula: C₂₅H₃₂F₄N₄O
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.25
• IUPAC Name: (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane
• SMILES: Cn1c(CCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1C1CCOCC1
• InChI: InChI=1S/C25H32F4N4O/c1-32-22(30-31-23(32)17-7-12-34-13-8-17)4-2-3-10-33-11-9-24(16-33)15-20(24)19-6-5-18(14-21(19)26)25(27,28)29/h5-6,14,17,20H,2-4,7-13,15-16H2,1H3/t20-,24+/m1/s1
• InChIKey: GXOYNBTVJDTLKB-YKSBVNFPSA-N
• XLogP: 5.07
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of GXOYNBTVJDTLKB-YKSBVNFPSA-N?

The IUPAC name of GXOYNBTVJDTLKB-YKSBVNFPSA-N (CID 121304410) is (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane.

What is the SMILES notation for GXOYNBTVJDTLKB-YKSBVNFPSA-N?

The canonical SMILES for GXOYNBTVJDTLKB-YKSBVNFPSA-N is Cn1c(CCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1C1CCOCC1.

What is the InChIKey of GXOYNBTVJDTLKB-YKSBVNFPSA-N?

The InChIKey is GXOYNBTVJDTLKB-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H32F4N4O/c1-32-22(30-31-23(32)17-7-12-34-13-8-17)4-2-3-10-33-11-9-24(16-33)15-20(24)19-6-5-18(14-21(19)26)25(27,28)29/h5-6,14,17,20H,2-4,7-13,15-16H2,1H3/t20-,24+/m1/s1.

What are the key properties of GXOYNBTVJDTLKB-YKSBVNFPSA-N?

GXOYNBTVJDTLKB-YKSBVNFPSA-N has a molecular weight of 480.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for GXOYNBTVJDTLKB-YKSBVNFPSA-N is sourced from PubChem (CID 121304410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121304410 — identifiers, structure, computed properties (public domain)

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