[2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C26H25F7N4O4 — CID 175620691

About [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 175620691) has the molecular formula C26H25F7N4O4 and a molecular weight of 590.50 g/mol. Its IUPAC name is [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 175620691
• Molecular Formula: C26H25F7N4O4
• Molecular Weight: 590.50 g/mol
• Exact Mass: 590.18
• IUPAC Name: [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1c(-c2cnn(CC(O)CN3CCOCC3)c2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C26H25F7N4O4/c1-35(19-4-2-18(27)3-5-19)24(39)41-23-21(10-17(25(28,29)30)11-22(23)26(31,32)33)16-12-34-37(13-16)15-20(38)14-36-6-8-40-9-7-36/h2-5,10-13,20,38H,6-9,14-15H2,1H3
• InChIKey: RDAKKMQDHSDLMJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 175620691) is [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(-c2cnn(CC(O)CN3CCOCC3)c2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

What is the InChIKey of [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is RDAKKMQDHSDLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F7N4O4/c1-35(19-4-2-18(27)3-5-19)24(39)41-23-21(10-17(25(28,29)30)11-22(23)26(31,32)33)16-12-34-37(13-16)15-20(38)14-36-6-8-40-9-7-36/h2-5,10-13,20,38H,6-9,14-15H2,1H3.

What are the key properties of [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 590.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-hydroxy-3-morpholin-4-ylpropyl)pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 175620691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).