N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H23F6N5O3S — CID 59520490

About N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 59520490) has the molecular formula C20H23F6N5O3S and a molecular weight of 527.49 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 59520490
• Molecular Formula: C20H23F6N5O3S
• Molecular Weight: 527.49 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Cn1cc(CNCC(F)(F)F)c(C(F)(F)F)n1)Nc1sc2c(c1C(=O)NCCO)CCCC2
• InChI: InChI=1S/C20H23F6N5O3S/c21-19(22,23)10-27-7-11-8-31(30-16(11)20(24,25)26)9-14(33)29-18-15(17(34)28-5-6-32)12-3-1-2-4-13(12)35-18/h8,27,32H,1-7,9-10H2,(H,28,34)(H,29,33)
• InChIKey: HRJQTBSAFBUMBJ-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 108.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 59520490) is N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Cn1cc(CNCC(F)(F)F)c(C(F)(F)F)n1)Nc1sc2c(c1C(=O)NCCO)CCCC2.

What is the InChIKey of N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is HRJQTBSAFBUMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6N5O3S/c21-19(22,23)10-27-7-11-8-31(30-16(11)20(24,25)26)9-14(33)29-18-15(17(34)28-5-6-32)12-3-1-2-4-13(12)35-18/h8,27,32H,1-7,9-10H2,(H,28,34)(H,29,33).

What are the key properties of N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 527.49 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59520490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).