4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde

C18H21F2N3O3 — CID 113003785

IUPAC4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C18H21F2N3O3/c19-15-2-1-14(11-16(15)20)18(26)22-5-3-13(4-6-22)17(25)23-9-7-21(12-24)8-10-23/h1-2,11-13H,3-10H2
InChIKeyUXTGGNXEYKZEJL-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.12
Rot. Bonds3

About 4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde

4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 113003785) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is 4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID113003785
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Name4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C18H21F2N3O3/c19-15-2-1-14(11-16(15)20)18(26)22-5-3-13(4-6-22)17(25)23-9-7-21(12-24)8-10-23/h1-2,11-13H,3-10H2
InChIKeyUXTGGNXEYKZEJL-UHFFFAOYSA-N
XLogP1.12
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 113003765
[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 103706428
1-(3,4-difluorobenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 110350822
N-cyclopropyl-1-(3,4-difluorobenzoyl)piperidine-4-carboxamide
CID 113002549
4-(4-fluorobenzoyl)piperazine-1-carbaldehyde
CID 2876745
[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38491417
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
1-(3,4-difluorobenzoyl)-N-ethylpiperidine-4-carboxamide
CID 110350917
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55879784
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
cyclopropyl-[4-(naphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 9389888
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde (CID 113003785) is 4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is UXTGGNXEYKZEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c19-15-2-1-14(11-16(15)20)18(26)22-5-3-13(4-6-22)17(25)23-9-7-21(12-24)8-10-23/h1-2,11-13H,3-10H2.
What are the key properties of 4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 365.38 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 113003785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).