(1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride

C24H21F3N4O2 — CID 135138481

IUPAC(1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride
SMILESC=C(N/N=C(\F)c1c(F)cccc1C(=O)N[C@@H](CO)Cc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C24H21F3N4O2/c1-15(16-8-10-17(25)11-9-16)30-31-23(27)22-20(6-4-7-21(22)26)24(33)29-19(14-32)13-18-5-2-3-12-28-18/h2-12,19,30,32H,1,13-14H2,(H,29,33)/b31-23-/t19-/m1/s1
InChIKeyCHBRISGRACMPME-UZYPMSNISA-N
MW454.45 g/mol
LogP3.58
Rot. Bonds9

About (1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride

(1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride (PubChem CID 135138481) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is (1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride.

Molecular Properties

Compound Name(1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride
PubChem CID135138481
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name(1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride
SMILESC=C(N/N=C(\F)c1c(F)cccc1C(=O)N[C@@H](CO)Cc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C24H21F3N4O2/c1-15(16-8-10-17(25)11-9-16)30-31-23(27)22-20(6-4-7-21(22)26)24(33)29-19(14-32)13-18-5-2-3-12-28-18/h2-12,19,30,32H,1,13-14H2,(H,29,33)/b31-23-/t19-/m1/s1
InChIKeyCHBRISGRACMPME-UZYPMSNISA-N
XLogP3.58
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride?
The IUPAC name of (1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride (CID 135138481) is (1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride.
What is the SMILES notation for (1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride?
The canonical SMILES for (1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride is C=C(N/N=C(\F)c1c(F)cccc1C(=O)N[C@@H](CO)Cc1ccccn1)c1ccc(F)cc1.
What is the InChIKey of (1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride?
The InChIKey is CHBRISGRACMPME-UZYPMSNISA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-15(16-8-10-17(25)11-9-16)30-31-23(27)22-20(6-4-7-21(22)26)24(33)29-19(14-32)13-18-5-2-3-12-28-18/h2-12,19,30,32H,1,13-14H2,(H,29,33)/b31-23-/t19-/m1/s1.
What are the key properties of (1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride?
(1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride has a molecular weight of 454.45 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride is sourced from PubChem (CID 135138481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).