[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C23H25FN2O4 — CID 42980645

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1
InChIInChI=1S/C23H25FN2O4/c1-26(2)21(28)16-8-10-19(11-9-16)25-20(27)15-30-22(29)23(12-3-4-13-23)17-6-5-7-18(24)14-17/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,25,27)
InChIKeyBQBZVBUEYHFJMT-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.52
Rot. Bonds6

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 42980645) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID42980645
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1
InChIInChI=1S/C23H25FN2O4/c1-26(2)21(28)16-8-10-19(11-9-16)25-20(27)15-30-22(29)23(12-3-4-13-23)17-6-5-7-18(24)14-17/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,25,27)
InChIKeyBQBZVBUEYHFJMT-UHFFFAOYSA-N
XLogP3.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2387321
dimethyl 5-[[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 16526186
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526239
N,N-diethyl-4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]benzamide
CID 26899763
[2-(4-acetylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2417695
[3-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxy-2-oxopropyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 3976420
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526230
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526166
(2-amino-2-oxoethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526221
(2-anilino-2-oxoethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866420
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611557
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526246

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 42980645) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is BQBZVBUEYHFJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-26(2)21(28)16-8-10-19(11-9-16)25-20(27)15-30-22(29)23(12-3-4-13-23)17-6-5-7-18(24)14-17/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,25,27).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 42980645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).