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

C33H30F3N5O4S — CID 175134192

IUPAC5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C(F)(F)F)C1
InChIInChI=1S/C33H30F3N5O4S/c1-2-24(42)41-14-6-7-17(16-41)40-31(44)29-26-25-21(12-13-23(37)28(25)46-29)32(39,30(43)27(26)38)20-11-10-19(15-22(20)33(34,35)36)45-18-8-4-3-5-9-18/h2-5,8-13,15,17,27H,1,6-7,14,16,37-39H2,(H,40,44)
InChIKeyXNAPNKRLVAOUKH-UHFFFAOYSA-N
MW649.70 g/mol
LogP4.99
Rot. Bonds6

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

5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175134192) has the molecular formula C33H30F3N5O4S and a molecular weight of 649.70 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175134192
Molecular FormulaC33H30F3N5O4S
Molecular Weight649.70 g/mol
Exact Mass649.20
IUPAC Name5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C(F)(F)F)C1
InChIInChI=1S/C33H30F3N5O4S/c1-2-24(42)41-14-6-7-17(16-41)40-31(44)29-26-25-21(12-13-23(37)28(25)46-29)32(39,30(43)27(26)38)20-11-10-19(15-22(20)33(34,35)36)45-18-8-4-3-5-9-18/h2-5,8-13,15,17,27H,1,6-7,14,16,37-39H2,(H,40,44)
InChIKeyXNAPNKRLVAOUKH-UHFFFAOYSA-N
XLogP4.99
TPSA153.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.70
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175134192) is 5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCCC(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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is XNAPNKRLVAOUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5O4S/c1-2-24(42)41-14-6-7-17(16-41)40-31(44)29-26-25-21(12-13-23(37)28(25)46-29)32(39,30(43)27(26)38)20-11-10-19(15-22(20)33(34,35)36)45-18-8-4-3-5-9-18/h2-5,8-13,15,17,27H,1,6-7,14,16,37-39H2,(H,40,44).
What are the key properties of 5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 649.70 g/mol, XLogP of 4.99, 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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175134192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).