(4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate

C24H18F5NO3 — CID 138631403

IUPAC(4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate
SMILESO=C(Oc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CC(F)C1
InChIInChI=1S/C24H18F5NO3/c25-17-5-7-19(8-6-17)33-22(32)23(10-18(26)11-23)16-3-1-14(2-4-16)20-12-30-21(24(27,28)29)9-15(20)13-31/h1-9,12,18,31H,10-11,13H2
InChIKeyOSDCFVIWTCIMTE-UHFFFAOYSA-N
MW463.40 g/mol
LogP5.37
Rot. Bonds5

About (4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate

(4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate (PubChem CID 138631403) has the molecular formula C24H18F5NO3 and a molecular weight of 463.40 g/mol. Its IUPAC name is (4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate
PubChem CID138631403
Molecular FormulaC24H18F5NO3
Molecular Weight463.40 g/mol
Exact Mass463.12
IUPAC Name(4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate
SMILESO=C(Oc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CC(F)C1
InChIInChI=1S/C24H18F5NO3/c25-17-5-7-19(8-6-17)33-22(32)23(10-18(26)11-23)16-3-1-14(2-4-16)20-12-30-21(24(27,28)29)9-15(20)13-31/h1-9,12,18,31H,10-11,13H2
InChIKeyOSDCFVIWTCIMTE-UHFFFAOYSA-N
XLogP5.37
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate (CID 138631403) is (4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate is O=C(Oc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CC(F)C1.
What is the InChIKey of (4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate?
The InChIKey is OSDCFVIWTCIMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5NO3/c25-17-5-7-19(8-6-17)33-22(32)23(10-18(26)11-23)16-3-1-14(2-4-16)20-12-30-21(24(27,28)29)9-15(20)13-31/h1-9,12,18,31H,10-11,13H2.
What are the key properties of (4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate?
(4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate has a molecular weight of 463.40 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-fluoro-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 138631403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).