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

C17H21ClFN3O2 — CID 119771300

IUPAC1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
SMILESO=C(CNCC1CC1)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H21ClFN3O2/c18-13-3-4-14(15(19)9-13)17(24)22-7-5-21(6-8-22)16(23)11-20-10-12-1-2-12/h3-4,9,12,20H,1-2,5-8,10-11H2
InChIKeyPUQCMEOTMQASFD-UHFFFAOYSA-N
MW353.83 g/mol
LogP1.76
Rot. Bonds5

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

1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone (PubChem CID 119771300) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
PubChem CID119771300
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Name1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
SMILESO=C(CNCC1CC1)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H21ClFN3O2/c18-13-3-4-14(15(19)9-13)17(24)22-7-5-21(6-8-22)16(23)11-20-10-12-1-2-12/h3-4,9,12,20H,1-2,5-8,10-11H2
InChIKeyPUQCMEOTMQASFD-UHFFFAOYSA-N
XLogP1.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]ethanone
CID 119720794
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119771317
3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119771313
2-(cyclopropylmethylamino)-1-[4-(2,5-difluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119887886
2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 119710362
3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001
2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119710361
(5-chloro-2-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119624175
N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
CID 166405673
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119771193
(4-chloro-2-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395341
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119934207

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone?
The IUPAC name of 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone (CID 119771300) is 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone is O=C(CNCC1CC1)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone?
The InChIKey is PUQCMEOTMQASFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c18-13-3-4-14(15(19)9-13)17(24)22-7-5-21(6-8-22)16(23)11-20-10-12-1-2-12/h3-4,9,12,20H,1-2,5-8,10-11H2.
What are the key properties of 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone?
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone has a molecular weight of 353.83 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone is sourced from PubChem (CID 119771300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).