2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide

C24H8F6N2O6S — CID 118099433

IUPAC2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide
SMILESO=C(Nc1cccc2c(=O)c3c(sc4c(=O)c5cccc(NC(=O)C(F)(F)F)c5c(=O)c43)c(=O)c12)C(F)(F)F
InChIInChI=1S/C24H8F6N2O6S/c25-23(26,27)21(37)31-9-5-2-4-8-11(9)17(35)14-13-15(33)7-3-1-6-10(32-22(38)24(28,29)30)12(7)18(36)20(13)39-19(14)16(8)34/h1-6H,(H,31,37)(H,32,38)
InChIKeyONJWSRBPVZZNIJ-UHFFFAOYSA-N
MW566.39 g/mol
LogP3.68
Rot. Bonds2

About 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide

2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide (PubChem CID 118099433) has the molecular formula C24H8F6N2O6S and a molecular weight of 566.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide
PubChem CID118099433
Molecular FormulaC24H8F6N2O6S
Molecular Weight566.39 g/mol
Exact Mass566.00
IUPAC Name2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide
SMILESO=C(Nc1cccc2c(=O)c3c(sc4c(=O)c5cccc(NC(=O)C(F)(F)F)c5c(=O)c43)c(=O)c12)C(F)(F)F
InChIInChI=1S/C24H8F6N2O6S/c25-23(26,27)21(37)31-9-5-2-4-8-11(9)17(35)14-13-15(33)7-3-1-6-10(32-22(38)24(28,29)30)12(7)18(36)20(13)39-19(14)16(8)34/h1-6H,(H,31,37)(H,32,38)
InChIKeyONJWSRBPVZZNIJ-UHFFFAOYSA-N
XLogP3.68
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide (CID 118099433) is 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide is O=C(Nc1cccc2c(=O)c3c(sc4c(=O)c5cccc(NC(=O)C(F)(F)F)c5c(=O)c43)c(=O)c12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide?
The InChIKey is ONJWSRBPVZZNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8F6N2O6S/c25-23(26,27)21(37)31-9-5-2-4-8-11(9)17(35)14-13-15(33)7-3-1-6-10(32-22(38)24(28,29)30)12(7)18(36)20(13)39-19(14)16(8)34/h1-6H,(H,31,37)(H,32,38).
What are the key properties of 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide?
2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide has a molecular weight of 566.39 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-19-[(2,2,2-trifluoroacetyl)amino]-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]acetamide is sourced from PubChem (CID 118099433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).