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

C26H29F3N4O6 — CID 117077211

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCC(O)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=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)
InChIKeyNZICJCKSZNBRAN-UHFFFAOYSA-N
MW550.53 g/mol
LogP4.72
Rot. Bonds7

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 Name1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID117077211
Molecular FormulaC26H29F3N4O6
Molecular Weight550.53 g/mol
Exact Mass550.20
IUPAC Name1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCC(O)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=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)
InChIKeyNZICJCKSZNBRAN-UHFFFAOYSA-N
XLogP4.72
TPSA145.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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).

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