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

C21H25F2N3O2 — CID 45246103

IUPAC[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C21H25F2N3O2/c1-14-20(28-13-24-14)21(27)26-10-7-16(12-26)15-5-8-25(9-6-15)11-17-3-2-4-18(22)19(17)23/h2-4,13,15-16H,5-12H2,1H3
InChIKeyPTMXVTPWMGFJDO-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.64
Rot. Bonds4

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

[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 45246103) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID45246103
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C21H25F2N3O2/c1-14-20(28-13-24-14)21(27)26-10-7-16(12-26)15-5-8-25(9-6-15)11-17-3-2-4-18(22)19(17)23/h2-4,13,15-16H,5-12H2,1H3
InChIKeyPTMXVTPWMGFJDO-UHFFFAOYSA-N
XLogP3.64
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.64
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]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 45246103) is [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=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]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is PTMXVTPWMGFJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-14-20(28-13-24-14)21(27)26-10-7-16(12-26)15-5-8-25(9-6-15)11-17-3-2-4-18(22)19(17)23/h2-4,13,15-16H,5-12H2,1H3.
What are the key properties of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 389.45 g/mol, XLogP of 3.64, 4 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]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 45246103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).