1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane

C23H44F9N7 — CID 88589865

IUPAC1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
SMILESCN1CCCN(C)CCN(C(F)(F)F)CCCN(C)CCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C)CC1
InChIInChI=1S/C23H44F9N7/c1-33-7-5-8-34(2)13-16-37(21(24,25)26)10-6-9-35(3)14-17-38(22(27,28)29)19-20-39(23(30,31)32)18-15-36(4)12-11-33/h5-20H2,1-4H3
InChIKeyQDKDFLPXZYUDCH-UHFFFAOYSA-N
MW589.64 g/mol
LogP2.97
Rot. Bonds

About 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane

1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane (PubChem CID 88589865) has the molecular formula C23H44F9N7 and a molecular weight of 589.64 g/mol. Its IUPAC name is 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane.

Molecular Properties

Compound Name1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
PubChem CID88589865
Molecular FormulaC23H44F9N7
Molecular Weight589.64 g/mol
Exact Mass589.35
IUPAC Name1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
SMILESCN1CCCN(C)CCN(C(F)(F)F)CCCN(C)CCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C)CC1
InChIInChI=1S/C23H44F9N7/c1-33-7-5-8-34(2)13-16-37(21(24,25)26)10-6-9-35(3)14-17-38(22(27,28)29)19-20-39(23(30,31)32)18-15-36(4)12-11-33/h5-20H2,1-4H3
InChIKeyQDKDFLPXZYUDCH-UHFFFAOYSA-N
XLogP2.97
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane with MolForge

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Related Compounds

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CID 13828051
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CID 21026477
1,5,8,12,15,18,21-Heptakis(trifluoromethyl)-1,5,8,12,15,18,21-heptaazacyclotricosane
CID 86667391
1,4,8-Tris(trifluoromethyl)-1,4,8-triazacycloundecane
CID 87191264
1,4,20-Trimethyl-7,10,13,17-tetrakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
CID 88589866
N-[3-(dimethylamino)propyl]-N,N'-dimethyl-N'-[3-[methyl(trifluoromethyl)amino]propyl]butane-1,4-diamine
CID 89957895
7-(Fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
CID 118132356
N,N'-bis[2-(dimethylamino)ethyl]-N,N'-bis(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 139761389
4,7,13,16-Tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
CID 170323712
N,N'-dimethyl-N,N'-bis(2,2,3,3-tetrafluoropropyl)ethane-1,2-diamine
CID 13828054

Frequently Asked Questions

What is the IUPAC name of 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
The IUPAC name of 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane (CID 88589865) is 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane.
What is the SMILES notation for 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
The canonical SMILES for 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane is CN1CCCN(C)CCN(C(F)(F)F)CCCN(C)CCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C)CC1.
What is the InChIKey of 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
The InChIKey is QDKDFLPXZYUDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44F9N7/c1-33-7-5-8-34(2)13-16-37(21(24,25)26)10-6-9-35(3)14-17-38(22(27,28)29)19-20-39(23(30,31)32)18-15-36(4)12-11-33/h5-20H2,1-4H3.
What are the key properties of 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane has a molecular weight of 589.64 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,13,20-tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane is sourced from PubChem (CID 88589865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).