1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C20H25FN2O3 — CID 167992809

IUPAC1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCCC(c3cc(O)cc(F)c3)C2)C1
InChIInChI=1S/C20H25FN2O3/c1-2-19(25)22-7-4-6-15(13-22)20(26)23-8-3-5-14(12-23)16-9-17(21)11-18(24)10-16/h2,9-11,14-15,24H,1,3-8,12-13H2
InChIKeyWNSROIAAHSQEFG-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.66
Rot. Bonds3

About 1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167992809) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID167992809
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCCC(c3cc(O)cc(F)c3)C2)C1
InChIInChI=1S/C20H25FN2O3/c1-2-19(25)22-7-4-6-15(13-22)20(26)23-8-3-5-14(12-23)16-9-17(21)11-18(24)10-16/h2,9-11,14-15,24H,1,3-8,12-13H2
InChIKeyWNSROIAAHSQEFG-UHFFFAOYSA-N
XLogP2.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
CID 166419273
[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 90608723
1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411385
1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412990
1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 166392461
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411310
1-[3-(5,7-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411232
1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166413069
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167833168
N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
CID 166413000
N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411288

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 167992809) is 1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CCCC(c3cc(O)cc(F)c3)C2)C1.
What is the InChIKey of 1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WNSROIAAHSQEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-2-19(25)22-7-4-6-15(13-22)20(26)23-8-3-5-14(12-23)16-9-17(21)11-18(24)10-16/h2,9-11,14-15,24H,1,3-8,12-13H2.
What are the key properties of 1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 360.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167992809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).