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

C34H30F3N5O4S — CID 140812175

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

N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 140812175) has the molecular formula C34H30F3N5O4S and a molecular weight of 661.71 g/mol. Its IUPAC name is N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 140812175
• Molecular Formula: C34H30F3N5O4S
• Molecular Weight: 661.71 g/mol
• Exact Mass: 661.20
• IUPAC Name: N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)C(=CC4CC4)C(F)(F)F)C3)sc3nccc1c23
• InChI: InChI=1S/C34H30F3N5O4S/c1-19-16-23(46-22-7-3-2-4-8-22)11-12-25(19)42-26-13-14-38-31-27(26)28(40-33(42)45)29(47-31)30(43)39-21-6-5-15-41(18-21)32(44)24(34(35,36)37)17-20-9-10-20/h2-4,7-8,11-14,16-17,20-21H,5-6,9-10,15,18H2,1H3,(H,39,43)(H,40,45)
• InChIKey: IGWXGGYNQLGFRB-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.71
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 140812175) is N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)C(=CC4CC4)C(F)(F)F)C3)sc3nccc1c23.

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

The InChIKey is IGWXGGYNQLGFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O4S/c1-19-16-23(46-22-7-3-2-4-8-22)11-12-25(19)42-26-13-14-38-31-27(26)28(40-33(42)45)29(47-31)30(43)39-21-6-5-15-41(18-21)32(44)24(34(35,36)37)17-20-9-10-20/h2-4,7-8,11-14,16-17,20-21H,5-6,9-10,15,18H2,1H3,(H,39,43)(H,40,45).

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

N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 661.71 g/mol, XLogP of 7.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 140812175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).