[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone

C23H25F2NO3 — CID 45188062

IUPAC[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1cccc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1
InChIInChI=1S/C23H25F2NO3/c1-2-11-29-20-6-3-5-17(12-20)22(28)26-10-4-9-23(15-26,16-27)14-18-7-8-19(24)13-21(18)25/h2-3,5-8,12-13,27H,1,4,9-11,14-16H2
InChIKeyUIYHDVQGVUAPBJ-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.99
Rot. Bonds7

About [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone

[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone (PubChem CID 45188062) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
PubChem CID45188062
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1cccc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1
InChIInChI=1S/C23H25F2NO3/c1-2-11-29-20-6-3-5-17(12-20)22(28)26-10-4-9-23(15-26,16-27)14-18-7-8-19(24)13-21(18)25/h2-3,5-8,12-13,27H,1,4,9-11,14-16H2
InChIKeyUIYHDVQGVUAPBJ-UHFFFAOYSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The IUPAC name of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone (CID 45188062) is [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone is C=CCOc1cccc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1.
What is the InChIKey of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The InChIKey is UIYHDVQGVUAPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-2-11-29-20-6-3-5-17(12-20)22(28)26-10-4-9-23(15-26,16-27)14-18-7-8-19(24)13-21(18)25/h2-3,5-8,12-13,27H,1,4,9-11,14-16H2.
What are the key properties of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone has a molecular weight of 401.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 45188062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).