[3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone

C24H24F3N5O2S — CID 163298854

About [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone

[3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone (PubChem CID 163298854) has the molecular formula C24H24F3N5O2S and a molecular weight of 503.55 g/mol. Its IUPAC name is [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
• PubChem CID: 163298854
• Molecular Formula: C24H24F3N5O2S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.16
• IUPAC Name: [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
• SMILES: Cc1nnc2n1-c1sc3c(c1C(c1ccccc1C(F)(F)F)NC2)CC(C(=O)N1CCOCC1)C3
• InChI: InChI=1S/C24H24F3N5O2S/c1-13-29-30-19-12-28-21(15-4-2-3-5-17(15)24(25,26)27)20-16-10-14(11-18(16)35-23(20)32(13)19)22(33)31-6-8-34-9-7-31/h2-5,14,21,28H,6-12H2,1H3
• InChIKey: SGCIUPPHNDBSLT-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone?

The IUPAC name of [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone (CID 163298854) is [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1C(F)(F)F)NC2)CC(C(=O)N1CCOCC1)C3.

What is the InChIKey of [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone?

The InChIKey is SGCIUPPHNDBSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S/c1-13-29-30-19-12-28-21(15-4-2-3-5-17(15)24(25,26)27)20-16-10-14(11-18(16)35-23(20)32(13)19)22(33)31-6-8-34-9-7-31/h2-5,14,21,28H,6-12H2,1H3.

What are the key properties of [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone?

[3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone has a molecular weight of 503.55 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 163298854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).