KCVIFCJUFXACNX-MEMLXQNLSA-N

C₂₇H₄₀F₃N₅O₄SSi — CID 154441608

About KCVIFCJUFXACNX-MEMLXQNLSA-N

KCVIFCJUFXACNX-MEMLXQNLSA-N (PubChem CID 154441608) has the molecular formula C₂₇H₄₀F₃N₅O₄SSi and a molecular weight of 615.80 g/mol. Its IUPAC name is 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

Molecular Properties

• Compound Name: KCVIFCJUFXACNX-MEMLXQNLSA-N
• PubChem CID: 154441608
• Molecular Formula: C₂₇H₄₀F₃N₅O₄SSi
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.25
• IUPAC Name: 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
• SMILES: C[Si](C)(C)CCOCn1ccc2c3c(cnc21)C(=O)N(CC(F)(F)F)CN3C1CCC(CN2CCCS2(=O)=O)CC1
• InChI: InChI=1S/C27H40F3N5O4SSi/c1-41(2,3)14-12-39-19-32-11-9-22-24-23(15-31-25(22)32)26(36)33(17-27(28,29)30)18-35(24)21-7-5-20(6-8-21)16-34-10-4-13-40(34,37)38/h9,11,15,20-21H,4-8,10,12-14,16-19H2,1-3H3
• InChIKey: KCVIFCJUFXACNX-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 87.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of KCVIFCJUFXACNX-MEMLXQNLSA-N?

The IUPAC name of KCVIFCJUFXACNX-MEMLXQNLSA-N (CID 154441608) is 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

What is the SMILES notation for KCVIFCJUFXACNX-MEMLXQNLSA-N?

The canonical SMILES for KCVIFCJUFXACNX-MEMLXQNLSA-N is C[Si](C)(C)CCOCn1ccc2c3c(cnc21)C(=O)N(CC(F)(F)F)CN3C1CCC(CN2CCCS2(=O)=O)CC1.

What is the InChIKey of KCVIFCJUFXACNX-MEMLXQNLSA-N?

The InChIKey is KCVIFCJUFXACNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F3N5O4SSi/c1-41(2,3)14-12-39-19-32-11-9-22-24-23(15-31-25(22)32)26(36)33(17-27(28,29)30)18-35(24)21-7-5-20(6-8-21)16-34-10-4-13-40(34,37)38/h9,11,15,20-21H,4-8,10,12-14,16-19H2,1-3H3.

What are the key properties of KCVIFCJUFXACNX-MEMLXQNLSA-N?

KCVIFCJUFXACNX-MEMLXQNLSA-N has a molecular weight of 615.80 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for KCVIFCJUFXACNX-MEMLXQNLSA-N is sourced from PubChem (CID 154441608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154441608 — identifiers, structure, computed properties (public domain)

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