[4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone

C25H28N4O4 — CID 127031355

IUPAC[4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
SMILESO=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCC(O)C3)cc2)CC1
InChIInChI=1S/C25H28N4O4/c30-20-10-13-28(17-20)16-18-6-8-21(9-7-18)32-22-11-14-29(15-12-22)25(31)24-27-26-23(33-24)19-4-2-1-3-5-19/h1-9,20,22,30H,10-17H2
InChIKeyKFBDHRIXCHPWDX-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.99
Rot. Bonds6

About [4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone

[4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone (PubChem CID 127031355) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
PubChem CID127031355
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
SMILESO=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCC(O)C3)cc2)CC1
InChIInChI=1S/C25H28N4O4/c30-20-10-13-28(17-20)16-18-6-8-21(9-7-18)32-22-11-14-29(15-12-22)25(31)24-27-26-23(33-24)19-4-2-1-3-5-19/h1-9,20,22,30H,10-17H2
InChIKeyKFBDHRIXCHPWDX-UHFFFAOYSA-N
XLogP2.99
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
The IUPAC name of [4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone (CID 127031355) is [4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone.
What is the SMILES notation for [4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
The canonical SMILES for [4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone is O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCC(O)C3)cc2)CC1.
What is the InChIKey of [4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
The InChIKey is KFBDHRIXCHPWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-20-10-13-28(17-20)16-18-6-8-21(9-7-18)32-22-11-14-29(15-12-22)25(31)24-27-26-23(33-24)19-4-2-1-3-5-19/h1-9,20,22,30H,10-17H2.
What are the key properties of [4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
[4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone has a molecular weight of 448.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone is sourced from PubChem (CID 127031355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).