[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C28H34FN3O4 — CID 55473068

IUPAC[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)CC1
InChIInChI=1S/C28H34FN3O4/c1-20-7-5-8-21(2)26(20)30-24(33)18-31-13-15-32(16-14-31)25(34)19-36-27(35)28(11-3-4-12-28)22-9-6-10-23(29)17-22/h5-10,17H,3-4,11-16,18-19H2,1-2H3,(H,30,33)
InChIKeyXEBFYWWWICZYQX-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.58
Rot. Bonds7

About [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 55473068) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID55473068
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)CC1
InChIInChI=1S/C28H34FN3O4/c1-20-7-5-8-21(2)26(20)30-24(33)18-31-13-15-32(16-14-31)25(34)19-36-27(35)28(11-3-4-12-28)22-9-6-10-23(29)17-22/h5-10,17H,3-4,11-16,18-19H2,1-2H3,(H,30,33)
InChIKeyXEBFYWWWICZYQX-UHFFFAOYSA-N
XLogP3.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998825
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526239
N-(4-fluorophenyl)-2-[4-[1-(3-fluorophenyl)cyclopentanecarbonyl]piperazin-1-yl]acetamide
CID 55369687
[3-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxy-2-oxopropyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 3976420
[2-(3-fluoroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2387321
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866466
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 55563253
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-chlorobenzoate
CID 55476155
(2-amino-2-oxoethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526221
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55476509
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 55553050
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55537955

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 55473068) is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)CC1.
What is the InChIKey of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is XEBFYWWWICZYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-20-7-5-8-21(2)26(20)30-24(33)18-31-13-15-32(16-14-31)25(34)19-36-27(35)28(11-3-4-12-28)22-9-6-10-23(29)17-22/h5-10,17H,3-4,11-16,18-19H2,1-2H3,(H,30,33).
What are the key properties of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 55473068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).