(Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one

C19H24FNO2 — CID 111109413

IUPAC(Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1)C1CC1
InChIInChI=1S/C19H24FNO2/c1-13(14-2-3-14)12-18(22)21-10-8-16(9-11-21)19(23)15-4-6-17(20)7-5-15/h4-7,12,14,16,19,23H,2-3,8-11H2,1H3/b13-12-
InChIKeyVAFBYWVJUSRLFM-SEYXRHQNSA-N
MW317.40 g/mol
LogP3.45
Rot. Bonds4

About (Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one

(Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 111109413) has the molecular formula C19H24FNO2 and a molecular weight of 317.40 g/mol. Its IUPAC name is (Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one
PubChem CID111109413
Molecular FormulaC19H24FNO2
Molecular Weight317.40 g/mol
Exact Mass317.18
IUPAC Name(Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1)C1CC1
InChIInChI=1S/C19H24FNO2/c1-13(14-2-3-14)12-18(22)21-10-8-16(9-11-21)19(23)15-4-6-17(20)7-5-15/h4-7,12,14,16,19,23H,2-3,8-11H2,1H3/b13-12-
InChIKeyVAFBYWVJUSRLFM-SEYXRHQNSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
CID 111434247
4-[(4-fluorophenyl)-hydroxymethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 111109261
(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 75407583
(E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 95980836
(5-fluoro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111664774
(4,5-dimethylthiophen-2-yl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109363
(2,5-dimethylphenyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109349
(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 75407584
N-(dicyclopropylmethyl)-4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxamide
CID 111109553
7-bicyclo[4.1.0]heptanyl-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111520537
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 111109463
[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[(4S)-1,3-thiazolidin-4-yl]methanone
CID 124594783

Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one (CID 111109413) is (Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one is C/C(=C/C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1)C1CC1.
What is the InChIKey of (Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is VAFBYWVJUSRLFM-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H24FNO2/c1-13(14-2-3-14)12-18(22)21-10-8-16(9-11-21)19(23)15-4-6-17(20)7-5-15/h4-7,12,14,16,19,23H,2-3,8-11H2,1H3/b13-12-.
What are the key properties of (Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one?
(Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 317.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 111109413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).