2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone

C30H38Cl2FN3O — CID 19970052

IUPAC2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCC(CCN2CCN(C3CCCCC3)CC2)(c2cccc(Cl)c2)C1
InChIInChI=1S/C30H38Cl2FN3O/c31-24-7-4-6-23(20-24)30(12-14-34-16-18-35(19-17-34)25-8-2-1-3-9-25)13-15-36(22-30)29(37)21-26-27(32)10-5-11-28(26)33/h4-7,10-11,20,25H,1-3,8-9,12-19,21-22H2
InChIKeyHAGDAQPJDFVYRS-UHFFFAOYSA-N
MW546.56 g/mol
LogP6.19
Rot. Bonds7

About 2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone (PubChem CID 19970052) has the molecular formula C30H38Cl2FN3O and a molecular weight of 546.56 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
PubChem CID19970052
Molecular FormulaC30H38Cl2FN3O
Molecular Weight546.56 g/mol
Exact Mass545.24
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCC(CCN2CCN(C3CCCCC3)CC2)(c2cccc(Cl)c2)C1
InChIInChI=1S/C30H38Cl2FN3O/c31-24-7-4-6-23(20-24)30(12-14-34-16-18-35(19-17-34)25-8-2-1-3-9-25)13-15-36(22-30)29(37)21-26-27(32)10-5-11-28(26)33/h4-7,10-11,20,25H,1-3,8-9,12-19,21-22H2
InChIKeyHAGDAQPJDFVYRS-UHFFFAOYSA-N
XLogP6.19
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-Dichloro-phenyl)-8-[2-(4-fluoro-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 21082574
1-[4-[4-[(3-Chloro-5-fluorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 44389751
1-{2-[4-(2,6-Dichlorobenzyl)piperazin-1-yl]-2-oxoethyl}-3,3-diphenylpyrrolidin-2-one
CID 45274308
8-(Bis(2-chlorophenyl)methyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 42629117
Endo-8-(bis(2-chlorophenyl)methyl)-3-(4-fluorobenzyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 76324308
Haloperidide
CID 200907
4-[(2-Chlorophenyl)methyl]-1-cyclohexyl-3-(4-fluorophenyl)piperazine-2,5-dione
CID 3614903
2-(2-Chloro-phenyl)-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-N-methyl-acetamide
CID 44392082
2-(3-Chloro-phenyl)-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-N-methyl-acetamide
CID 44392092
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448394
2-(2-Chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 14569346
N-[1-(3,5-dichlorophenyl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide
CID 10320863

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone (CID 19970052) is 2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCC(CCN2CCN(C3CCCCC3)CC2)(c2cccc(Cl)c2)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone?
The InChIKey is HAGDAQPJDFVYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2FN3O/c31-24-7-4-6-23(20-24)30(12-14-34-16-18-35(19-17-34)25-8-2-1-3-9-25)13-15-36(22-30)29(37)21-26-27(32)10-5-11-28(26)33/h4-7,10-11,20,25H,1-3,8-9,12-19,21-22H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 546.56 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 19970052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).