[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate

C25H25ClF3N5O2 — CID 53491602

IUPAC[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate
SMILESNc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCCCn3cc(COC(=O)C(F)(F)F)nn3)CC2C1
InChIInChI=1S/C25H25ClF3N5O2/c26-17-4-5-19-20(11-17)31-21-10-15-7-14(8-16(9-15)22(21)23(19)30)3-1-2-6-34-12-18(32-33-34)13-36-24(35)25(27,28)29/h4-5,7,11-12,15-16H,1-3,6,8-10,13H2,(H2,30,31)
InChIKeyLJXGOTLDSDFCAM-UHFFFAOYSA-N
MW519.96 g/mol
LogP5.51
Rot. Bonds7

About [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate

[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 53491602) has the molecular formula C25H25ClF3N5O2 and a molecular weight of 519.96 g/mol. Its IUPAC name is [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate
PubChem CID53491602
Molecular FormulaC25H25ClF3N5O2
Molecular Weight519.96 g/mol
Exact Mass519.16
IUPAC Name[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate
SMILESNc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCCCn3cc(COC(=O)C(F)(F)F)nn3)CC2C1
InChIInChI=1S/C25H25ClF3N5O2/c26-17-4-5-19-20(11-17)31-21-10-15-7-14(8-16(9-15)22(21)23(19)30)3-1-2-6-34-12-18(32-33-34)13-36-24(35)25(27,28)29/h4-5,7,11-12,15-16H,1-3,6,8-10,13H2,(H2,30,31)
InChIKeyLJXGOTLDSDFCAM-UHFFFAOYSA-N
XLogP5.51
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 55.51
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-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate (CID 53491602) is [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate is Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCCCn3cc(COC(=O)C(F)(F)F)nn3)CC2C1.
What is the InChIKey of [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is LJXGOTLDSDFCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2/c26-17-4-5-19-20(11-17)31-21-10-15-7-14(8-16(9-15)22(21)23(19)30)3-1-2-6-34-12-18(32-33-34)13-36-24(35)25(27,28)29/h4-5,7,11-12,15-16H,1-3,6,8-10,13H2,(H2,30,31).
What are the key properties of [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate?
[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 519.96 g/mol, XLogP of 5.51, 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-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 53491602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).