5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C30H34F3N5O2S — CID 167628835

About 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167628835) has the molecular formula C30H34F3N5O2S and a molecular weight of 585.70 g/mol. Its IUPAC name is 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 167628835
• Molecular Formula: C30H34F3N5O2S
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.24
• IUPAC Name: 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCN(Cc1ccccc1)c1nnc(C(F)(F)F)n1C1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C30H34F3N5O2S/c1-2-37(17-19-6-4-3-5-7-19)29-36-35-28(30(31,32)33)38(29)21-12-13-24-22(14-21)26(27(40)34-16-18-8-9-18)25(41-24)15-23(39)20-10-11-20/h3-7,18,20-21H,2,8-17H2,1H3,(H,34,40)
• InChIKey: NMPLQGYZBIUDJZ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167628835) is 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCN(Cc1ccccc1)c1nnc(C(F)(F)F)n1C1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.

What is the InChIKey of 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NMPLQGYZBIUDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O2S/c1-2-37(17-19-6-4-3-5-7-19)29-36-35-28(30(31,32)33)38(29)21-12-13-24-22(14-21)26(27(40)34-16-18-8-9-18)25(41-24)15-23(39)20-10-11-20/h3-7,18,20-21H,2,8-17H2,1H3,(H,34,40).

What are the key properties of 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 585.70 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167628835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).