1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

C26H29F3N4O6 — CID 117077211

About 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117077211) has the molecular formula C26H29F3N4O6 and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 117077211
• Molecular Formula: C26H29F3N4O6
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.20
• IUPAC Name: 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCC(O)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N4O4.C2HF3O2/c1-31-21-4-2-3-16(11-21)13-25-24(30)28-22-10-5-17(18-14-26-27-15-18)12-23(22)32-20-8-6-19(29)7-9-20;3-2(4,5)1(6)7/h2-5,10-12,14-15,19-20,29H,6-9,13H2,1H3,(H,26,27)(H2,25,28,30);(H,6,7)
• InChIKey: NZICJCKSZNBRAN-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 145.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 117077211) is 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCC(O)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is NZICJCKSZNBRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4.C2HF3O2/c1-31-21-4-2-3-16(11-21)13-25-24(30)28-22-10-5-17(18-14-26-27-15-18)12-23(22)32-20-8-6-19(29)7-9-20;3-2(4,5)1(6)7/h2-5,10-12,14-15,19-20,29H,6-9,13H2,1H3,(H,26,27)(H2,25,28,30);(H,6,7).

What are the key properties of 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 550.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).