(E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

C18H23F2N3O2 — CID 124942060

IUPAC(E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C18H23F2N3O2/c19-18(20)6-9-22(10-7-18)13-17(25)5-11-23(14-17)16(24)4-3-15-2-1-8-21-12-15/h1-4,8,12,25H,5-7,9-11,13-14H2/b4-3+/t17-/m0/s1
InChIKeyARXKISKQTFBKOR-IDOMTICXSA-N
MW351.40 g/mol
LogP1.79
Rot. Bonds4

About (E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 124942060) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID124942060
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C18H23F2N3O2/c19-18(20)6-9-22(10-7-18)13-17(25)5-11-23(14-17)16(24)4-3-15-2-1-8-21-12-15/h1-4,8,12,25H,5-7,9-11,13-14H2/b4-3+/t17-/m0/s1
InChIKeyARXKISKQTFBKOR-IDOMTICXSA-N
XLogP1.79
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110108998
1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 125003770
3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 106982660
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 125006220
1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110108994
(E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 125006793
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 125008823
1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 110109005
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 124942060) is (E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1.
What is the InChIKey of (E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is ARXKISKQTFBKOR-IDOMTICXSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c19-18(20)6-9-22(10-7-18)13-17(25)5-11-23(14-17)16(24)4-3-15-2-1-8-21-12-15/h1-4,8,12,25H,5-7,9-11,13-14H2/b4-3+/t17-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 351.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 124942060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).