1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone

C16H27F3N4O3 — CID 18335506

IUPAC1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone
SMILESCC(=O)N1CCCNCCN(C(=O)C(F)(F)F)CCCN(C(C)=O)CC1
InChIInChI=1S/C16H27F3N4O3/c1-13(24)21-7-3-5-20-6-10-23(15(26)16(17,18)19)9-4-8-22(12-11-21)14(2)25/h20H,3-12H2,1-2H3
InChIKeyDMZDKLOGXQRTIX-UHFFFAOYSA-N
MW380.41 g/mol
LogP0.46
Rot. Bonds

About 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone

1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone (PubChem CID 18335506) has the molecular formula C16H27F3N4O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone
PubChem CID18335506
Molecular FormulaC16H27F3N4O3
Molecular Weight380.41 g/mol
Exact Mass380.20
IUPAC Name1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone
SMILESCC(=O)N1CCCNCCN(C(=O)C(F)(F)F)CCCN(C(C)=O)CC1
InChIInChI=1S/C16H27F3N4O3/c1-13(24)21-7-3-5-20-6-10-23(15(26)16(17,18)19)9-4-8-22(12-11-21)14(2)25/h20H,3-12H2,1-2H3
InChIKeyDMZDKLOGXQRTIX-UHFFFAOYSA-N
XLogP0.46
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone (CID 18335506) is 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone is CC(=O)N1CCCNCCN(C(=O)C(F)(F)F)CCCN(C(C)=O)CC1.
What is the InChIKey of 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is DMZDKLOGXQRTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O3/c1-13(24)21-7-3-5-20-6-10-23(15(26)16(17,18)19)9-4-8-22(12-11-21)14(2)25/h20H,3-12H2,1-2H3.
What are the key properties of 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone?
1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 380.41 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 18335506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).