JFCPIPVOYQAKKQ-RTBURBONSA-N

C₂₅H₂₅F₃N₄O₂ — CID 118119835

About JFCPIPVOYQAKKQ-RTBURBONSA-N

JFCPIPVOYQAKKQ-RTBURBONSA-N (PubChem CID 118119835) has the molecular formula C₂₅H₂₅F₃N₄O₂ and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[5-methyl-1-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: JFCPIPVOYQAKKQ-RTBURBONSA-N
• PubChem CID: 118119835
• Molecular Formula: C₂₅H₂₅F₃N₄O₂
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.19
• IUPAC Name: N-[5-methyl-1-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=CC(=O)N[C@@H]1CCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1
• InChI: InChI=1S/C25H25F3N4O2/c1-3-22(33)29-18-8-5-9-19(14-18)32-21-11-10-15(2)12-20(21)30-24(32)31-23(34)16-6-4-7-17(13-16)25(26,27)28/h3-4,6-7,10-13,18-19H,1,5,8-9,14H2,2H3,(H,29,33)(H,30,31,34)/t18-,19-/m1/s1
• InChIKey: JFCPIPVOYQAKKQ-RTBURBONSA-N
• XLogP: 5.40
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of JFCPIPVOYQAKKQ-RTBURBONSA-N?

The IUPAC name of JFCPIPVOYQAKKQ-RTBURBONSA-N (CID 118119835) is N-[5-methyl-1-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for JFCPIPVOYQAKKQ-RTBURBONSA-N?

The canonical SMILES for JFCPIPVOYQAKKQ-RTBURBONSA-N is C=CC(=O)N[C@@H]1CCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1.

What is the InChIKey of JFCPIPVOYQAKKQ-RTBURBONSA-N?

The InChIKey is JFCPIPVOYQAKKQ-RTBURBONSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-3-22(33)29-18-8-5-9-19(14-18)32-21-11-10-15(2)12-20(21)30-24(32)31-23(34)16-6-4-7-17(13-16)25(26,27)28/h3-4,6-7,10-13,18-19H,1,5,8-9,14H2,2H3,(H,29,33)(H,30,31,34)/t18-,19-/m1/s1.

What are the key properties of JFCPIPVOYQAKKQ-RTBURBONSA-N?

JFCPIPVOYQAKKQ-RTBURBONSA-N has a molecular weight of 470.50 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for JFCPIPVOYQAKKQ-RTBURBONSA-N is sourced from PubChem (CID 118119835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118119835 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.