ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol

C26H38F3N3O2 — CID 177046537

IUPACethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
SMILESCC.CCCCCCC(CC)Nc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2
InChIInChI=1S/C24H32F3N3O2.C2H6/c1-3-5-6-7-10-19(4-2)28-21-13-16-9-8-11-32-15-17-12-18(24(25,26)27)14-20(31)22(17)23(16)30-29-21;1-2/h12-14,19,31H,3-11,15H2,1-2H3,(H,28,29);1-2H3
InChIKeyAJRXVMKDECGABU-UHFFFAOYSA-N
MW481.60 g/mol
LogP7.52
Rot. Bonds8

About ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol

ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol (PubChem CID 177046537) has the molecular formula C26H38F3N3O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol.

Molecular Properties

Compound Nameethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
PubChem CID177046537
Molecular FormulaC26H38F3N3O2
Molecular Weight481.60 g/mol
Exact Mass481.29
IUPAC Nameethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
SMILESCC.CCCCCCC(CC)Nc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2
InChIInChI=1S/C24H32F3N3O2.C2H6/c1-3-5-6-7-10-19(4-2)28-21-13-16-9-8-11-32-15-17-12-18(24(25,26)27)14-20(31)22(17)23(16)30-29-21;1-2/h12-14,19,31H,3-11,15H2,1-2H3,(H,28,29);1-2H3
InChIKeyAJRXVMKDECGABU-UHFFFAOYSA-N
XLogP7.52
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
The IUPAC name of ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol (CID 177046537) is ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol.
What is the SMILES notation for ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
The canonical SMILES for ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol is CC.CCCCCCC(CC)Nc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2.
What is the InChIKey of ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
The InChIKey is AJRXVMKDECGABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2.C2H6/c1-3-5-6-7-10-19(4-2)28-21-13-16-9-8-11-32-15-17-12-18(24(25,26)27)14-20(31)22(17)23(16)30-29-21;1-2/h12-14,19,31H,3-11,15H2,1-2H3,(H,28,29);1-2H3.
What are the key properties of ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol has a molecular weight of 481.60 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol is sourced from PubChem (CID 177046537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).