2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide

C23H10F3NO5S — CID 122658768

IUPAC2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide
SMILESCc1cccc2c(=O)c3c(sc4c(=O)c5cccc(NC(=O)C(F)(F)F)c5c(=O)c43)c(=O)c12
InChIInChI=1S/C23H10F3NO5S/c1-8-4-2-5-9-12(8)19(31)21-14(16(9)28)15-18(30)13-10(17(29)20(15)33-21)6-3-7-11(13)27-22(32)23(24,25)26/h2-7H,1H3,(H,27,32)
InChIKeyDTBLRWSSHOFMPA-UHFFFAOYSA-N
MW469.40 g/mol
LogP3.49
Rot. Bonds1

About 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide

2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide (PubChem CID 122658768) has the molecular formula C23H10F3NO5S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide
PubChem CID122658768
Molecular FormulaC23H10F3NO5S
Molecular Weight469.40 g/mol
Exact Mass469.02
IUPAC Name2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide
SMILESCc1cccc2c(=O)c3c(sc4c(=O)c5cccc(NC(=O)C(F)(F)F)c5c(=O)c43)c(=O)c12
InChIInChI=1S/C23H10F3NO5S/c1-8-4-2-5-9-12(8)19(31)21-14(16(9)28)15-18(30)13-10(17(29)20(15)33-21)6-3-7-11(13)27-22(32)23(24,25)26/h2-7H,1H3,(H,27,32)
InChIKeyDTBLRWSSHOFMPA-UHFFFAOYSA-N
XLogP3.49
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-18-[(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-6-yl]acetamide
CID 73052475
5,16-Diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone
CID 118099371
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
2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-17-[(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-7-yl]acetamide
CID 118101556
2,2,2-trifluoro-N-[3,10,14,21-tetraoxo-18-[(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-7-yl]acetamide
CID 118101557
N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide
CID 11574716
N-(7,9-dimethyl-4,5-dioxo-3-phenylbenzo[g][1]benzothiol-6-yl)acetamide
CID 12172735
N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide
CID 45481553
N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide
CID 118707724
2,5-Thiophenedicarboxamide, N,N'-bis(5-(benzoylamino)-9,10-dihydro-9,10-dioxo-1-anthracenyl)-
CID 53431510
N-(naphthalen-1-yl)-2-(2,2,2-trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4293368
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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide (CID 122658768) is 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide is Cc1cccc2c(=O)c3c(sc4c(=O)c5cccc(NC(=O)C(F)(F)F)c5c(=O)c43)c(=O)c12.
What is the InChIKey of 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide?
The InChIKey is DTBLRWSSHOFMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H10F3NO5S/c1-8-4-2-5-9-12(8)19(31)21-14(16(9)28)15-18(30)13-10(17(29)20(15)33-21)6-3-7-11(13)27-22(32)23(24,25)26/h2-7H,1H3,(H,27,32).
What are the key properties of 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide?
2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide has a molecular weight of 469.40 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(16-methyl-3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-5-yl)acetamide is sourced from PubChem (CID 122658768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).