[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate

C25H26F3N5O2 — CID 118085210

IUPAC[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate
SMILESNc1c2c(nc3ccccc13)CC1C=C(CCCCn3cc(COC(=O)C(F)(F)F)nn3)CC2C1
InChIInChI=1S/C25H26F3N5O2/c26-25(27,28)24(34)35-14-18-13-33(32-31-18)8-4-3-5-15-9-16-11-17(10-15)22-21(12-16)30-20-7-2-1-6-19(20)23(22)29/h1-2,6-7,9,13,16-17H,3-5,8,10-12,14H2,(H2,29,30)
InChIKeyTWTPEQOPDMEFKX-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.86
Rot. Bonds7

About [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate

[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 118085210) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate
PubChem CID118085210
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate
SMILESNc1c2c(nc3ccccc13)CC1C=C(CCCCn3cc(COC(=O)C(F)(F)F)nn3)CC2C1
InChIInChI=1S/C25H26F3N5O2/c26-25(27,28)24(34)35-14-18-13-33(32-31-18)8-4-3-5-15-9-16-11-17(10-15)22-21(12-16)30-20-7-2-1-6-19(20)23(22)29/h1-2,6-7,9,13,16-17H,3-5,8,10-12,14H2,(H2,29,30)
InChIKeyTWTPEQOPDMEFKX-UHFFFAOYSA-N
XLogP4.86
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate (CID 118085210) is [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate is Nc1c2c(nc3ccccc13)CC1C=C(CCCCn3cc(COC(=O)C(F)(F)F)nn3)CC2C1.
What is the InChIKey of [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is TWTPEQOPDMEFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c26-25(27,28)24(34)35-14-18-13-33(32-31-18)8-4-3-5-15-9-16-11-17(10-15)22-21(12-16)30-20-7-2-1-6-19(20)23(22)29/h1-2,6-7,9,13,16-17H,3-5,8,10-12,14H2,(H2,29,30).
What are the key properties of [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate?
[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 485.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 118085210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).