[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone

C22H27F2N3O2 — CID 45180685

IUPAC[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
SMILESCCc1ocnc1C(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H27F2N3O2/c1-2-19-21(25-14-29-19)22(28)27-11-8-16(13-27)15-6-9-26(10-7-15)12-17-4-3-5-18(23)20(17)24/h3-5,14-16H,2,6-13H2,1H3
InChIKeyFFFKBYQHHULZAF-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.89
Rot. Bonds5

About [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone

[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone (PubChem CID 45180685) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
PubChem CID45180685
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
SMILESCCc1ocnc1C(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H27F2N3O2/c1-2-19-21(25-14-29-19)22(28)27-11-8-16(13-27)15-6-9-26(10-7-15)12-17-4-3-5-18(23)20(17)24/h3-5,14-16H,2,6-13H2,1H3
InChIKeyFFFKBYQHHULZAF-UHFFFAOYSA-N
XLogP3.89
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone (CID 45180685) is [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone is CCc1ocnc1C(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
The InChIKey is FFFKBYQHHULZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-2-19-21(25-14-29-19)22(28)27-11-8-16(13-27)15-6-9-26(10-7-15)12-17-4-3-5-18(23)20(17)24/h3-5,14-16H,2,6-13H2,1H3.
What are the key properties of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone has a molecular weight of 403.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 45180685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).