1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C20H23ClFN3O3 — CID 166412687

IUPAC1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C20H23ClFN3O3/c1-2-18(26)23-7-5-14(6-8-23)19(27)24-9-11-25(12-10-24)20(28)16-4-3-15(21)13-17(16)22/h2-4,13-14H,1,5-12H2
InChIKeyVXIYKUYUNYVESG-UHFFFAOYSA-N
MW407.87 g/mol
LogP2.19
Rot. Bonds3

About 1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166412687) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166412687
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C20H23ClFN3O3/c1-2-18(26)23-7-5-14(6-8-23)19(27)24-9-11-25(12-10-24)20(28)16-4-3-15(21)13-17(16)22/h2-4,13-14H,1,5-12H2
InChIKeyVXIYKUYUNYVESG-UHFFFAOYSA-N
XLogP2.19
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119316403
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 47067209
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
[4-(5-amino-2-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 61107768
N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
CID 166405673
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119934207
1-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 33464627
3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001
[1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]-phenylmethanone
CID 38175445
[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone
CID 86813261

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166412687) is 1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3F)CC2)CC1.
What is the InChIKey of 1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VXIYKUYUNYVESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c1-2-18(26)23-7-5-14(6-8-23)19(27)24-9-11-25(12-10-24)20(28)16-4-3-15(21)13-17(16)22/h2-4,13-14H,1,5-12H2.
What are the key properties of 1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 407.87 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166412687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).