benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate

C30H28Cl2FN3O5 — CID 166352951

IUPACbenzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(N2CCN(C(=O)c3c(Cl)cccc3Oc3ccc(F)c(Cl)c3)CC2=O)C1
InChIInChI=1S/C30H28Cl2FN3O5/c31-23-9-4-10-26(41-22-11-12-25(33)24(32)16-22)28(23)29(38)34-14-15-36(27(37)18-34)21-8-5-13-35(17-21)30(39)40-19-20-6-2-1-3-7-20/h1-4,6-7,9-12,16,21H,5,8,13-15,17-19H2
InChIKeyIJRRXUYHPWNAQU-UHFFFAOYSA-N
MW600.47 g/mol
LogP6.01
Rot. Bonds6

About benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate

benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 166352951) has the molecular formula C30H28Cl2FN3O5 and a molecular weight of 600.47 g/mol. Its IUPAC name is benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate
PubChem CID166352951
Molecular FormulaC30H28Cl2FN3O5
Molecular Weight600.47 g/mol
Exact Mass599.14
IUPAC Namebenzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(N2CCN(C(=O)c3c(Cl)cccc3Oc3ccc(F)c(Cl)c3)CC2=O)C1
InChIInChI=1S/C30H28Cl2FN3O5/c31-23-9-4-10-26(41-22-11-12-25(33)24(32)16-22)28(23)29(38)34-14-15-36(27(37)18-34)21-8-5-13-35(17-21)30(39)40-19-20-6-2-1-3-7-20/h1-4,6-7,9-12,16,21H,5,8,13-15,17-19H2
InChIKeyIJRRXUYHPWNAQU-UHFFFAOYSA-N
XLogP6.01
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.47
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 138622025
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CID 118230294
benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate
CID 156716445
benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate
CID 69041796
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 54247716
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
CID 70922411
benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569
benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate
CID 146100643
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate (CID 166352951) is benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(N2CCN(C(=O)c3c(Cl)cccc3Oc3ccc(F)c(Cl)c3)CC2=O)C1.
What is the InChIKey of benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is IJRRXUYHPWNAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FN3O5/c31-23-9-4-10-26(41-22-11-12-25(33)24(32)16-22)28(23)29(38)34-14-15-36(27(37)18-34)21-8-5-13-35(17-21)30(39)40-19-20-6-2-1-3-7-20/h1-4,6-7,9-12,16,21H,5,8,13-15,17-19H2.
What are the key properties of benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate?
benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 600.47 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166352951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).