[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone

C22H25F2N3O — CID 45243502

IUPAC[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H25F2N3O/c23-20-3-1-2-19(21(20)24)14-26-11-6-16(7-12-26)18-8-13-27(15-18)22(28)17-4-9-25-10-5-17/h1-5,9-10,16,18H,6-8,11-15H2
InChIKeyXVTBHCGAWRMAMU-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.73
Rot. Bonds4

About [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone

[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 45243502) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
PubChem CID45243502
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H25F2N3O/c23-20-3-1-2-19(21(20)24)14-26-11-6-16(7-12-26)18-8-13-27(15-18)22(28)17-4-9-25-10-5-17/h1-5,9-10,16,18H,6-8,11-15H2
InChIKeyXVTBHCGAWRMAMU-UHFFFAOYSA-N
XLogP3.73
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]-pyridin-4-ylmethanone?
The IUPAC name of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (CID 45243502) is [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is XVTBHCGAWRMAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O/c23-20-3-1-2-19(21(20)24)14-26-11-6-16(7-12-26)18-8-13-27(15-18)22(28)17-4-9-25-10-5-17/h1-5,9-10,16,18H,6-8,11-15H2.
What are the key properties of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 385.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 45243502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).