[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol

C29H28F4N4O2 — CID 162618238

About [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol

[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol (PubChem CID 162618238) has the molecular formula C29H28F4N4O2 and a molecular weight of 540.56 g/mol. Its IUPAC name is [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol.

Molecular Properties

• Compound Name: [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol
• PubChem CID: 162618238
• Molecular Formula: C29H28F4N4O2
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.21
• IUPAC Name: [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol
• SMILES: NCc1cccc(-n2nc(C(F)(F)F)cc2C(O)Nc2cc(C(OCC3CC3)c3ccccc3)ccc2F)c1
• InChI: InChI=1S/C29H28F4N4O2/c30-23-12-11-21(27(39-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)35-28(38)25-15-26(29(31,32)33)36-37(25)22-8-4-5-19(13-22)16-34/h1-8,11-15,18,27-28,35,38H,9-10,16-17,34H2
• InChIKey: BCWAZEPQDOBEKQ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 85.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol?

The IUPAC name of [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol (CID 162618238) is [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol.

What is the SMILES notation for [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol?

The canonical SMILES for [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol is NCc1cccc(-n2nc(C(F)(F)F)cc2C(O)Nc2cc(C(OCC3CC3)c3ccccc3)ccc2F)c1.

What is the InChIKey of [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol?

The InChIKey is BCWAZEPQDOBEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O2/c30-23-12-11-21(27(39-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)35-28(38)25-15-26(29(31,32)33)36-37(25)22-8-4-5-19(13-22)16-34/h1-8,11-15,18,27-28,35,38H,9-10,16-17,34H2.

What are the key properties of [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol?

[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol has a molecular weight of 540.56 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluoroanilino]methanol is sourced from PubChem (CID 162618238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).