4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one

C17H15F3N4OS2 — CID 19615499

IUPAC4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one
SMILESCCCCNc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)(F)F)cc(C)c21
InChIInChI=1S/C17H15F3N4OS2/c1-3-4-5-21-16-24-11-12-10(23-14(25)13(11)27-16)9-7(2)6-8(17(18,19)20)22-15(9)26-12/h6H,3-5H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyRRQYLYYKJNSTSQ-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.29
Rot. Bonds4

About 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one

4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one (PubChem CID 19615499) has the molecular formula C17H15F3N4OS2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one.

Molecular Properties

Compound Name4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one
PubChem CID19615499
Molecular FormulaC17H15F3N4OS2
Molecular Weight412.46 g/mol
Exact Mass412.06
IUPAC Name4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one
SMILESCCCCNc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)(F)F)cc(C)c21
InChIInChI=1S/C17H15F3N4OS2/c1-3-4-5-21-16-24-11-12-10(23-14(25)13(11)27-16)9-7(2)6-8(17(18,19)20)22-15(9)26-12/h6H,3-5H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyRRQYLYYKJNSTSQ-UHFFFAOYSA-N
XLogP5.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one?
The IUPAC name of 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one (CID 19615499) is 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one.
What is the SMILES notation for 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one?
The canonical SMILES for 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one is CCCCNc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)(F)F)cc(C)c21.
What is the InChIKey of 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one?
The InChIKey is RRQYLYYKJNSTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4OS2/c1-3-4-5-21-16-24-11-12-10(23-14(25)13(11)27-16)9-7(2)6-8(17(18,19)20)22-15(9)26-12/h6H,3-5H2,1-2H3,(H,21,24)(H,23,25).
What are the key properties of 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one?
4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one has a molecular weight of 412.46 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one is sourced from PubChem (CID 19615499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).