4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C21H16F3N5OS — CID 46271080

IUPAC4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C)cc(OCc2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)c1
InChIInChI=1S/C21H16F3N5OS/c1-10-4-11(2)6-13(5-10)30-8-15-27-19-18-17(25-9-29(19)28-15)16-12(3)7-14(21(22,23)24)26-20(16)31-18/h4-7,9H,8H2,1-3H3
InChIKeyMQECPFMEOMNIPE-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.41
Rot. Bonds3

About 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 46271080) has the molecular formula C21H16F3N5OS and a molecular weight of 443.45 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID46271080
Molecular FormulaC21H16F3N5OS
Molecular Weight443.45 g/mol
Exact Mass443.10
IUPAC Name4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C)cc(OCc2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)c1
InChIInChI=1S/C21H16F3N5OS/c1-10-4-11(2)6-13(5-10)30-8-15-27-19-18-17(25-9-29(19)28-15)16-12(3)7-14(21(22,23)24)26-20(16)31-18/h4-7,9H,8H2,1-3H3
InChIKeyMQECPFMEOMNIPE-UHFFFAOYSA-N
XLogP5.41
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 46271080) is 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C)cc(OCc2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is MQECPFMEOMNIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS/c1-10-4-11(2)6-13(5-10)30-8-15-27-19-18-17(25-9-29(19)28-15)16-12(3)7-14(21(22,23)24)26-20(16)31-18/h4-7,9H,8H2,1-3H3.
What are the key properties of 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 443.45 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 46271080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).