5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C34H32F3N5O4S — CID 175138277

About 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175138277) has the molecular formula C34H32F3N5O4S and a molecular weight of 663.72 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-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-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175138277
• Molecular Formula: C34H32F3N5O4S
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.21
• IUPAC Name: 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=C(C(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1)C(F)(F)F
• InChI: InChI=1S/C34H32F3N5O4S/c1-17-15-21(46-20-8-4-3-5-9-20)10-11-22(17)33(40)23-12-13-24(38)28-25(23)26(27(39)30(33)43)29(47-28)31(44)41-19-7-6-14-42(16-19)32(45)18(2)34(35,36)37/h3-5,8-13,15,19,27H,2,6-7,14,16,38-40H2,1H3,(H,41,44)
• InChIKey: AAJLARDIOHNGSR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 153.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-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-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175138277) is 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-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-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-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-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=C(C(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1)C(F)(F)F.

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

The InChIKey is AAJLARDIOHNGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O4S/c1-17-15-21(46-20-8-4-3-5-9-20)10-11-22(17)33(40)23-12-13-24(38)28-25(23)26(27(39)30(33)43)29(47-28)31(44)41-19-7-6-14-42(16-19)32(45)18(2)34(35,36)37/h3-5,8-13,15,19,27H,2,6-7,14,16,38-40H2,1H3,(H,41,44).

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

5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 663.72 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175138277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).