butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H26F3N3O4S — CID 19265466

About butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19265466) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19265466
• Molecular Formula: C25H26F3N3O4S
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.16
• IUPAC Name: butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(C)OC(=O)c1c(NC(=O)c2ccn(COc3cccc(C(F)(F)F)c3)n2)sc2c1CCCC2
• InChI: InChI=1S/C25H26F3N3O4S/c1-3-15(2)35-24(33)21-18-9-4-5-10-20(18)36-23(21)29-22(32)19-11-12-31(30-19)14-34-17-8-6-7-16(13-17)25(26,27)28/h6-8,11-13,15H,3-5,9-10,14H2,1-2H3,(H,29,32)
• InChIKey: NGAMKWFONUYINS-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19265466) is butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)c2ccn(COc3cccc(C(F)(F)F)c3)n2)sc2c1CCCC2.

What is the InChIKey of butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is NGAMKWFONUYINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4S/c1-3-15(2)35-24(33)21-18-9-4-5-10-20(18)36-23(21)29-22(32)19-11-12-31(30-19)14-34-17-8-6-7-16(13-17)25(26,27)28/h6-8,11-13,15H,3-5,9-10,14H2,1-2H3,(H,29,32).

What are the key properties of butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 521.56 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19265466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).