2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone

C18H23ClFN3O3 — CID 120790448

IUPAC2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1)C1CCOCC1
InChIInChI=1S/C18H23ClFN3O3/c19-15-11-13(20)1-2-14(15)17(24)22-5-7-23(8-6-22)18(25)16(21)12-3-9-26-10-4-12/h1-2,11-12,16H,3-10,21H2
InChIKeySCPCGDVZLZPXQA-UHFFFAOYSA-N
MW383.85 g/mol
LogP1.52
Rot. Bonds3

About 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone

2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 120790448) has the molecular formula C18H23ClFN3O3 and a molecular weight of 383.85 g/mol. Its IUPAC name is 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID120790448
Molecular FormulaC18H23ClFN3O3
Molecular Weight383.85 g/mol
Exact Mass383.14
IUPAC Name2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1)C1CCOCC1
InChIInChI=1S/C18H23ClFN3O3/c19-15-11-13(20)1-2-14(15)17(24)22-5-7-23(8-6-22)18(25)16(21)12-3-9-26-10-4-12/h1-2,11-12,16H,3-10,21H2
InChIKeySCPCGDVZLZPXQA-UHFFFAOYSA-N
XLogP1.52
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120786234
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796792
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119307835
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988113
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
CID 94413455
[2-(1-aminoethyl)morpholin-4-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 86780110
2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone
CID 120793506
1-[2-amino-2-(oxan-4-yl)acetyl]-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120791567
[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51329356
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone (CID 120790448) is 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone is NC(C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1)C1CCOCC1.
What is the InChIKey of 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is SCPCGDVZLZPXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O3/c19-15-11-13(20)1-2-14(15)17(24)22-5-7-23(8-6-22)18(25)16(21)12-3-9-26-10-4-12/h1-2,11-12,16H,3-10,21H2.
What are the key properties of 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 383.85 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 120790448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).