1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride

C17H22Cl2FN3O2 — CID 119771317

IUPAC1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
SMILESCl.O=C(CC1CCCN1)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H21ClFN3O2.ClH/c18-12-3-4-14(15(19)10-12)17(24)22-8-6-21(7-9-22)16(23)11-13-2-1-5-20-13;/h3-4,10,13,20H,1-2,5-9,11H2;1H
InChIKeyPQYGDYLFNIBBMH-UHFFFAOYSA-N
MW390.29 g/mol
LogP2.33
Rot. Bonds3

About 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride

1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride (PubChem CID 119771317) has the molecular formula C17H22Cl2FN3O2 and a molecular weight of 390.29 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
PubChem CID119771317
Molecular FormulaC17H22Cl2FN3O2
Molecular Weight390.29 g/mol
Exact Mass389.11
IUPAC Name1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
SMILESCl.O=C(CC1CCCN1)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H21ClFN3O2.ClH/c18-12-3-4-14(15(19)10-12)17(24)22-8-6-21(7-9-22)16(23)11-13-2-1-5-20-13;/h3-4,10,13,20H,1-2,5-9,11H2;1H
InChIKeyPQYGDYLFNIBBMH-UHFFFAOYSA-N
XLogP2.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119771300
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119839003
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119316403
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119832684
1-(5-chloro-2-fluorophenyl)-2-pyrrolidin-2-ylethanone
CID 116917007
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119708720
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119754563
3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119771313
2-pyrrolidin-2-yl-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride
CID 119787926
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119678798
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119832768

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
The IUPAC name of 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride (CID 119771317) is 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride.
What is the SMILES notation for 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
The canonical SMILES for 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride is Cl.O=C(CC1CCCN1)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
The InChIKey is PQYGDYLFNIBBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2.ClH/c18-12-3-4-14(15(19)10-12)17(24)22-8-6-21(7-9-22)16(23)11-13-2-1-5-20-13;/h3-4,10,13,20H,1-2,5-9,11H2;1H.
What are the key properties of 1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride has a molecular weight of 390.29 g/mol, XLogP of 2.33, 3 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-pyrrolidin-2-ylethanone;hydrochloride is sourced from PubChem (CID 119771317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).