3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol

C23H29F2N3O2 — CID 132772030

IUPAC3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESOC1(CN2CCC(F)(F)CC2)CCN(Cc2ccc(OCc3ccccn3)cc2)C1
InChIInChI=1S/C23H29F2N3O2/c24-23(25)9-13-27(14-10-23)17-22(29)8-12-28(18-22)15-19-4-6-21(7-5-19)30-16-20-3-1-2-11-26-20/h1-7,11,29H,8-10,12-18H2
InChIKeyPLNKAFXSKHBSND-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.33
Rot. Bonds7

About 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol

3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 132772030) has the molecular formula C23H29F2N3O2 and a molecular weight of 417.50 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
PubChem CID132772030
Molecular FormulaC23H29F2N3O2
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESOC1(CN2CCC(F)(F)CC2)CCN(Cc2ccc(OCc3ccccn3)cc2)C1
InChIInChI=1S/C23H29F2N3O2/c24-23(25)9-13-27(14-10-23)17-22(29)8-12-28(18-22)15-19-4-6-21(7-5-19)30-16-20-3-1-2-11-26-20/h1-7,11,29H,8-10,12-18H2
InChIKeyPLNKAFXSKHBSND-UHFFFAOYSA-N
XLogP3.33
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

[3-methyl-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 120773051
4-(4-fluorophenyl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-ol;hydrochloride
CID 171667363
4-(4-methylphenyl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-ol
CID 46965816
(3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol
CID 129458541
[1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 110908637
formic acid;4-methyl-9-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 171316787
(3R)-3-[(4-phenylpiperazin-1-yl)methyl]-1-[[4-(2-pyrazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129459942
(3S,4S)-4-(dimethylamino)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129454913
(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 99957922
2-[[4-(pyrazol-1-ylmethyl)phenoxy]methyl]pyridine
CID 141170950
[(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811558
2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 129460105

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol (CID 132772030) is 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol is OC1(CN2CCC(F)(F)CC2)CCN(Cc2ccc(OCc3ccccn3)cc2)C1.
What is the InChIKey of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is PLNKAFXSKHBSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O2/c24-23(25)9-13-27(14-10-23)17-22(29)8-12-28(18-22)15-19-4-6-21(7-5-19)30-16-20-3-1-2-11-26-20/h1-7,11,29H,8-10,12-18H2.
What are the key properties of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol?
3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 417.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 132772030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).