VCCCSTUBEHTLBY-UHFFFAOYSA-N

C₂₆H₃₁F₃N₄O₂ — CID 154432926

About VCCCSTUBEHTLBY-UHFFFAOYSA-N

VCCCSTUBEHTLBY-UHFFFAOYSA-N (PubChem CID 154432926) has the molecular formula C₂₆H₃₁F₃N₄O₂ and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: VCCCSTUBEHTLBY-UHFFFAOYSA-N
• PubChem CID: 154432926
• Molecular Formula: C₂₆H₃₁F₃N₄O₂
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.24
• IUPAC Name: N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• SMILES: CC(=O)CNC1CCN(c2ccc(NC(=O)N3CCC(c4ccc(C(F)(F)F)cc4)CC3)cc2)C1
• InChI: InChI=1S/C26H31F3N4O2/c1-18(34)16-30-23-12-15-33(17-23)24-8-6-22(7-9-24)31-25(35)32-13-10-20(11-14-32)19-2-4-21(5-3-19)26(27,28)29/h2-9,20,23,30H,10-17H2,1H3,(H,31,35)
• InChIKey: VCCCSTUBEHTLBY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of VCCCSTUBEHTLBY-UHFFFAOYSA-N (CID 154432926) is N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

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

The canonical SMILES for VCCCSTUBEHTLBY-UHFFFAOYSA-N is CC(=O)CNC1CCN(c2ccc(NC(=O)N3CCC(c4ccc(C(F)(F)F)cc4)CC3)cc2)C1.

What is the InChIKey of VCCCSTUBEHTLBY-UHFFFAOYSA-N?

The InChIKey is VCCCSTUBEHTLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-18(34)16-30-23-12-15-33(17-23)24-8-6-22(7-9-24)31-25(35)32-13-10-20(11-14-32)19-2-4-21(5-3-19)26(27,28)29/h2-9,20,23,30H,10-17H2,1H3,(H,31,35).

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

VCCCSTUBEHTLBY-UHFFFAOYSA-N has a molecular weight of 488.55 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for VCCCSTUBEHTLBY-UHFFFAOYSA-N is sourced from PubChem (CID 154432926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154432926 — identifiers, structure, computed properties (public domain)

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