[(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium

C25H23F4N4O3+ — CID 145217767

About [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium

[(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium (PubChem CID 145217767) has the molecular formula C25H23F4N4O3+ and a molecular weight of 503.48 g/mol. Its IUPAC name is [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium.

Molecular Properties

• Compound Name: [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium
• PubChem CID: 145217767
• Molecular Formula: C25H23F4N4O3+
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.17
• IUPAC Name: [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium
• SMILES: N/C(=C\C(=[NH2+])c1c(OC(F)(F)F)cccc1C(=O)N[C@@H](CO)Cc1ccccn1)c1ccc(F)cc1
• InChI: InChI=1S/C25H22F4N4O3/c26-16-9-7-15(8-10-16)20(30)13-21(31)23-19(5-3-6-22(23)36-25(27,28)29)24(35)33-18(14-34)12-17-4-1-2-11-32-17/h1-11,13,18,31,34H,12,14,30H2,(H,33,35)/p+1/b20-13-,31-21?/t18-/m1/s1
• InChIKey: ISTQKDLSQPWQDS-GVOFEMFJSA-O
• XLogP: 2.00
• TPSA: 123.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium?

The IUPAC name of [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium (CID 145217767) is [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium.

What is the SMILES notation for [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium?

The canonical SMILES for [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium is N/C(=C\C(=[NH2+])c1c(OC(F)(F)F)cccc1C(=O)N[C@@H](CO)Cc1ccccn1)c1ccc(F)cc1.

What is the InChIKey of [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium?

The InChIKey is ISTQKDLSQPWQDS-GVOFEMFJSA-O. The full InChI is InChI=1S/C25H22F4N4O3/c26-16-9-7-15(8-10-16)20(30)13-21(31)23-19(5-3-6-22(23)36-25(27,28)29)24(35)33-18(14-34)12-17-4-1-2-11-32-17/h1-11,13,18,31,34H,12,14,30H2,(H,33,35)/p+1/b20-13-,31-21?/t18-/m1/s1.

What are the key properties of [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium?

[(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium has a molecular weight of 503.48 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-amino-3-(4-fluorophenyl)-1-[2-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]-6-(trifluoromethoxy)phenyl]prop-2-enylidene]azanium is sourced from PubChem (CID 145217767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).