1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one

C25H26ClFN2O3 — CID 58504097

IUPAC1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one
SMILESCOc1cc(C(=O)CCC2CCN(Cc3cc(-c4ccc(F)cc4)no3)CC2)ccc1Cl
InChIInChI=1S/C25H26ClFN2O3/c1-31-25-14-19(5-8-22(25)26)24(30)9-2-17-10-12-29(13-11-17)16-21-15-23(28-32-21)18-3-6-20(27)7-4-18/h3-8,14-15,17H,2,9-13,16H2,1H3
InChIKeyLMUXXDJWIHRPMS-UHFFFAOYSA-N
MW456.95 g/mol
LogP6.02
Rot. Bonds8

About 1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one

1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one (PubChem CID 58504097) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one
PubChem CID58504097
Molecular FormulaC25H26ClFN2O3
Molecular Weight456.95 g/mol
Exact Mass456.16
IUPAC Name1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one
SMILESCOc1cc(C(=O)CCC2CCN(Cc3cc(-c4ccc(F)cc4)no3)CC2)ccc1Cl
InChIInChI=1S/C25H26ClFN2O3/c1-31-25-14-19(5-8-22(25)26)24(30)9-2-17-10-12-29(13-11-17)16-21-15-23(28-32-21)18-3-6-20(27)7-4-18/h3-8,14-15,17H,2,9-13,16H2,1H3
InChIKeyLMUXXDJWIHRPMS-UHFFFAOYSA-N
XLogP6.02
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one (CID 58504097) is 1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one is COc1cc(C(=O)CCC2CCN(Cc3cc(-c4ccc(F)cc4)no3)CC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one?
The InChIKey is LMUXXDJWIHRPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3/c1-31-25-14-19(5-8-22(25)26)24(30)9-2-17-10-12-29(13-11-17)16-21-15-23(28-32-21)18-3-6-20(27)7-4-18/h3-8,14-15,17H,2,9-13,16H2,1H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one?
1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one has a molecular weight of 456.95 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-3-[1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 58504097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).