N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C19H22F3N7O4 — CID 158330282

IUPACN-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCCC1OC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(C)=O)nc2=O)CC1CCN=[N+]=[N-]
InChIInChI=1S/C19H22F3N7O4/c1-3-14-12(6-8-25-28-23)9-15(33-14)29-10-13(16(26-11(2)30)27-18(29)32)5-4-7-24-17(31)19(20,21)22/h10,12,14-15H,3,6-9H2,1-2H3,(H,24,31)(H,26,27,30,32)
InChIKeyHJKLIJYOXBMYEI-UHFFFAOYSA-N
MW469.42 g/mol
LogP2.25
Rot. Bonds7

About N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 158330282) has the molecular formula C19H22F3N7O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID158330282
Molecular FormulaC19H22F3N7O4
Molecular Weight469.42 g/mol
Exact Mass469.17
IUPAC NameN-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCCC1OC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(C)=O)nc2=O)CC1CCN=[N+]=[N-]
InChIInChI=1S/C19H22F3N7O4/c1-3-14-12(6-8-25-28-23)9-15(33-14)29-10-13(16(26-11(2)30)27-18(29)32)5-4-7-24-17(31)19(20,21)22/h10,12,14-15H,3,6-9H2,1-2H3,(H,24,31)(H,26,27,30,32)
InChIKeyHJKLIJYOXBMYEI-UHFFFAOYSA-N
XLogP2.25
TPSA151.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide 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 N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 158330282) is N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is CCC1OC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(C)=O)nc2=O)CC1CCN=[N+]=[N-].
What is the InChIKey of N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is HJKLIJYOXBMYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O4/c1-3-14-12(6-8-25-28-23)9-15(33-14)29-10-13(16(26-11(2)30)27-18(29)32)5-4-7-24-17(31)19(20,21)22/h10,12,14-15H,3,6-9H2,1-2H3,(H,24,31)(H,26,27,30,32).
What are the key properties of N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 469.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-acetamido-1-[4-(2-azidoethyl)-5-ethyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 158330282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).