5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H30F3N5O3S — CID 175135921

About 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175135921) has the molecular formula C31H30F3N5O3S and a molecular weight of 609.67 g/mol. Its IUPAC name is 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175135921
• Molecular Formula: C31H30F3N5O3S
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.20
• IUPAC Name: 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CN1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C(F)(F)F)C1
• InChI: InChI=1S/C31H30F3N5O3S/c1-39-13-5-6-16(15-39)38-29(41)27-24-23-20(11-12-22(35)26(23)43-27)30(37,28(40)25(24)36)19-10-9-18(14-21(19)31(32,33)34)42-17-7-3-2-4-8-17/h2-4,7-12,14,16,25H,5-6,13,15,35-37H2,1H3,(H,38,41)
• InChIKey: BAAPOOHKKWKLSK-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 136.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175135921) is 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CN1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C(F)(F)F)C1.

What is the InChIKey of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is BAAPOOHKKWKLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O3S/c1-39-13-5-6-16(15-39)38-29(41)27-24-23-20(11-12-22(35)26(23)43-27)30(37,28(40)25(24)36)19-10-9-18(14-21(19)31(32,33)34)42-17-7-3-2-4-8-17/h2-4,7-12,14,16,25H,5-6,13,15,35-37H2,1H3,(H,38,41).

What are the key properties of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 609.67 g/mol, XLogP of 4.90, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175135921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).