[3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

C26H20F4N4O4 — CID 126665855

About [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

[3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (PubChem CID 126665855) has the molecular formula C26H20F4N4O4 and a molecular weight of 528.46 g/mol. Its IUPAC name is [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• PubChem CID: 126665855
• Molecular Formula: C26H20F4N4O4
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.14
• IUPAC Name: [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• SMILES: O=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N(F)c2cccc(C(O)c3ccccc3)c2)c1
• InChI: InChI=1S/C26H20F4N4O4/c27-26(28,29)22-14-21(34(32-22)20-11-4-6-16(12-20)15-31-25(37)38)24(36)33(30)19-10-5-9-18(13-19)23(35)17-7-2-1-3-8-17/h1-14,23,31,35H,15H2,(H,37,38)
• InChIKey: DNQQUJBCBWVGFT-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The IUPAC name of [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (CID 126665855) is [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

What is the SMILES notation for [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The canonical SMILES for [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N(F)c2cccc(C(O)c3ccccc3)c2)c1.

What is the InChIKey of [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The InChIKey is DNQQUJBCBWVGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O4/c27-26(28,29)22-14-21(34(32-22)20-11-4-6-16(12-20)15-31-25(37)38)24(36)33(30)19-10-5-9-18(13-19)23(35)17-7-2-1-3-8-17/h1-14,23,31,35H,15H2,(H,37,38).

What are the key properties of [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

[3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid has a molecular weight of 528.46 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[fluoro-[3-[hydroxy(phenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 126665855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).