N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide

C24H11F3N2O6S — CID 118099375

IUPACN-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1cccc2c(=O)c3sc4c(=O)c5c(NC(=O)C(F)(F)F)cccc5c(=O)c4c3c(=O)c12
InChIInChI=1S/C24H11F3N2O6S/c1-8(30)28-11-6-3-5-10-13(11)19(33)16-15-17(31)9-4-2-7-12(29-23(35)24(25,26)27)14(9)20(34)22(15)36-21(16)18(10)32/h2-7H,1H3,(H,28,30)(H,29,35)
InChIKeyBGZZXBLKUNMINT-UHFFFAOYSA-N
MW512.42 g/mol
LogP3.14
Rot. Bonds2

About N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide

N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide (PubChem CID 118099375) has the molecular formula C24H11F3N2O6S and a molecular weight of 512.42 g/mol. Its IUPAC name is N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide
PubChem CID118099375
Molecular FormulaC24H11F3N2O6S
Molecular Weight512.42 g/mol
Exact Mass512.03
IUPAC NameN-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1cccc2c(=O)c3sc4c(=O)c5c(NC(=O)C(F)(F)F)cccc5c(=O)c4c3c(=O)c12
InChIInChI=1S/C24H11F3N2O6S/c1-8(30)28-11-6-3-5-10-13(11)19(33)16-15-17(31)9-4-2-7-12(29-23(35)24(25,26)27)14(9)20(34)22(15)36-21(16)18(10)32/h2-7H,1H3,(H,28,30)(H,29,35)
InChIKeyBGZZXBLKUNMINT-UHFFFAOYSA-N
XLogP3.14
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-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-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide (CID 118099375) is N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide is CC(=O)Nc1cccc2c(=O)c3sc4c(=O)c5c(NC(=O)C(F)(F)F)cccc5c(=O)c4c3c(=O)c12.
What is the InChIKey of N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide?
The InChIKey is BGZZXBLKUNMINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11F3N2O6S/c1-8(30)28-11-6-3-5-10-13(11)19(33)16-15-17(31)9-4-2-7-12(29-23(35)24(25,26)27)14(9)20(34)22(15)36-21(16)18(10)32/h2-7H,1H3,(H,28,30)(H,29,35).
What are the key properties of N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide?
N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide has a molecular weight of 512.42 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(19-acetamido-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaen-8-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118099375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).