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

C22H25F2N3O — CID 45180036

IUPAC[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H25F2N3O/c23-20-5-1-3-19(21(20)24)14-26-10-6-16(7-11-26)18-8-12-27(15-18)22(28)17-4-2-9-25-13-17/h1-5,9,13,16,18H,6-8,10-12,14-15H2
InChIKeyZNKUXSFFQKXSKD-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.73
Rot. Bonds4

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

[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 45180036) 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-3-ylmethanone.

Molecular Properties

Compound Name[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
PubChem CID45180036
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-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H25F2N3O/c23-20-5-1-3-19(21(20)24)14-26-10-6-16(7-11-26)18-8-12-27(15-18)22(28)17-4-2-9-25-13-17/h1-5,9,13,16,18H,6-8,10-12,14-15H2
InChIKeyZNKUXSFFQKXSKD-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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Related Compounds

[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 25376236
cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 42307382
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 42304355
N-[2-[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 42214232
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 42341549
3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 45202534
(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 25376872
(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 30877114
methyl 5-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-5-oxopentanoate
CID 25490723
(1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 42516663
1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
CID 42392649
3-[[4-[(3S)-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]methyl]pyridine
CID 42293192

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone (CID 45180036) is [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)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-3-ylmethanone?
The InChIKey is ZNKUXSFFQKXSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O/c23-20-5-1-3-19(21(20)24)14-26-10-6-16(7-11-26)18-8-12-27(15-18)22(28)17-4-2-9-25-13-17/h1-5,9,13,16,18H,6-8,10-12,14-15H2.
What are the key properties of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-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-3-ylmethanone is sourced from PubChem (CID 45180036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).