CID 155699785
C31H36F3N3O4PaRa — CID 155699785
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESCC.CN1CCCC(C)(F)C(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C=O)C1.[Pa].[Ra]
InChIInChI=1S/C29H30F3N3O4.C2H6.Pa.Ra/c1-29(32)11-6-12-34(2)16-25(29)35-15-22(28(38)33-14-20-9-10-21(30)13-23(20)31)26(37)27(24(35)17-36)39-18-19-7-4-3-5-8-19;1-2;;/h3-5,7-10,13,15,17,25H,6,11-12,14,16,18H2,1-2H3,(H,33,38);1-2H3;;
InChIKeyVYOPZCWMBMKSNP-UHFFFAOYSA-N
MW1028.68 g/mol
LogP5.47
Rot. Bonds8
About CID 155699785
CID 155699785 (PubChem CID 155699785) has the molecular formula C31H36F3N3O4PaRa and a molecular weight of 1028.68 g/mol.
Molecular Properties
| Compound Name | CID 155699785 |
|---|---|
| PubChem CID | 155699785 |
| Molecular Formula | C31H36F3N3O4PaRa |
| Molecular Weight | 1028.68 g/mol |
| Exact Mass | 1028.33 |
| IUPAC Name | — |
| SMILES | CC.CN1CCCC(C)(F)C(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C=O)C1.[Pa].[Ra] |
| InChI | InChI=1S/C29H30F3N3O4.C2H6.Pa.Ra/c1-29(32)11-6-12-34(2)16-25(29)35-15-22(28(38)33-14-20-9-10-21(30)13-23(20)31)26(37)27(24(35)17-36)39-18-19-7-4-3-5-8-19;1-2;;/h3-5,7-10,13,15,17,25H,6,11-12,14,16,18H2,1-2H3,(H,33,38);1-2H3;; |
| InChIKey | VYOPZCWMBMKSNP-UHFFFAOYSA-N |
| XLogP | 5.47 |
| TPSA | 80.64 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1028.68 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of CID 155699785?
The IUPAC name of CID 155699785 (CID 155699785) is not available.
What is the SMILES notation for CID 155699785?
The canonical SMILES for CID 155699785 is CC.CN1CCCC(C)(F)C(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C=O)C1.[Pa].[Ra].
What is the InChIKey of CID 155699785?
The InChIKey is VYOPZCWMBMKSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4.C2H6.Pa.Ra/c1-29(32)11-6-12-34(2)16-25(29)35-15-22(28(38)33-14-20-9-10-21(30)13-23(20)31)26(37)27(24(35)17-36)39-18-19-7-4-3-5-8-19;1-2;;/h3-5,7-10,13,15,17,25H,6,11-12,14,16,18H2,1-2H3,(H,33,38);1-2H3;;.
What are the key properties of CID 155699785?
CID 155699785 has a molecular weight of 1028.68 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155699785 is sourced from PubChem (CID 155699785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 155699785 — identifiers, structure, computed properties (public domain)
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