[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol

C18H15ClF8N6OS — CID 142448822

About [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol

[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol (PubChem CID 142448822) has the molecular formula C18H15ClF8N6OS and a molecular weight of 550.86 g/mol. Its IUPAC name is [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol.

Molecular Properties

• Compound Name: [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol
• PubChem CID: 142448822
• Molecular Formula: C18H15ClF8N6OS
• Molecular Weight: 550.86 g/mol
• Exact Mass: 550.06
• IUPAC Name: [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol
• SMILES: CN(C1CC1)C(O)c1cc(-c2cn(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)nn2)sc1Cl
• InChI: InChI=1S/C18H15ClF8N6OS/c1-31(7-3-4-7)15(34)8-5-10(35-13(8)19)9-6-33(30-28-9)14-11(17(22,23)24)12(29-32(14)2)16(20,21)18(25,26)27/h5-7,15,34H,3-4H2,1-2H3
• InChIKey: RJTLAOMOBVOBSK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 72.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.86
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol?

The IUPAC name of [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol (CID 142448822) is [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol.

What is the SMILES notation for [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol?

The canonical SMILES for [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol is CN(C1CC1)C(O)c1cc(-c2cn(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)nn2)sc1Cl.

What is the InChIKey of [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol?

The InChIKey is RJTLAOMOBVOBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF8N6OS/c1-31(7-3-4-7)15(34)8-5-10(35-13(8)19)9-6-33(30-28-9)14-11(17(22,23)24)12(29-32(14)2)16(20,21)18(25,26)27/h5-7,15,34H,3-4H2,1-2H3.

What are the key properties of [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol?

[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol has a molecular weight of 550.86 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophen-3-yl]-[cyclopropyl(methyl)amino]methanol is sourced from PubChem (CID 142448822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).