(3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone

C28H25FN2O3 — CID 42406421

IUPAC(3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(c2ccccc2)c2ccccc2)no1)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C28H25FN2O3/c29-22-11-13-23(14-12-22)33-24-15-17-31(18-16-24)28(32)26-19-25(30-34-26)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,19,24,27H,15-18H2
InChIKeyVRFVQGYFIFCPTJ-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.68
Rot. Bonds6

About (3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone

(3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone (PubChem CID 42406421) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is (3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
PubChem CID42406421
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name(3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(c2ccccc2)c2ccccc2)no1)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C28H25FN2O3/c29-22-11-13-23(14-12-22)33-24-15-17-31(18-16-24)28(32)26-19-25(30-34-26)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,19,24,27H,15-18H2
InChIKeyVRFVQGYFIFCPTJ-UHFFFAOYSA-N
XLogP5.68
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of (3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone (CID 42406421) is (3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for (3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for (3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone is O=C(c1cc(C(c2ccccc2)c2ccccc2)no1)N1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of (3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone?
The InChIKey is VRFVQGYFIFCPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3/c29-22-11-13-23(14-12-22)33-24-15-17-31(18-16-24)28(32)26-19-25(30-34-26)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,19,24,27H,15-18H2.
What are the key properties of (3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone?
(3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone has a molecular weight of 456.52 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzhydryl-1,2-oxazol-5-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 42406421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).