[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate

C23H22ClF3N2O4 — CID 46531351

IUPAC[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(Cl)c2)CCCCC1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C23H22ClF3N2O4/c24-15-6-4-5-14(11-15)23(9-2-1-3-10-23)22(32)33-13-19(31)28-12-18(30)29-17-8-7-16(25)20(26)21(17)27/h4-8,11H,1-3,9-10,12-13H2,(H,28,31)(H,29,30)
InChIKeyXQKNCQXRVVOTIU-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.26
Rot. Bonds7

About [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate

[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate (PubChem CID 46531351) has the molecular formula C23H22ClF3N2O4 and a molecular weight of 482.89 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
PubChem CID46531351
Molecular FormulaC23H22ClF3N2O4
Molecular Weight482.89 g/mol
Exact Mass482.12
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(Cl)c2)CCCCC1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C23H22ClF3N2O4/c24-15-6-4-5-14(11-15)23(9-2-1-3-10-23)22(32)33-13-19(31)28-12-18(30)29-17-8-7-16(25)20(26)21(17)27/h4-8,11H,1-3,9-10,12-13H2,(H,28,31)(H,29,30)
InChIKeyXQKNCQXRVVOTIU-UHFFFAOYSA-N
XLogP4.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589539
2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 7601440
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 27893749
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
CID 30656999
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661544
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55537512
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611557
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7996261
3-chloro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2113466
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611135
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866466
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526239

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate (CID 46531351) is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate is O=C(COC(=O)C1(c2cccc(Cl)c2)CCCCC1)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
The InChIKey is XQKNCQXRVVOTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4/c24-15-6-4-5-14(11-15)23(9-2-1-3-10-23)22(32)33-13-19(31)28-12-18(30)29-17-8-7-16(25)20(26)21(17)27/h4-8,11H,1-3,9-10,12-13H2,(H,28,31)(H,29,30).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate has a molecular weight of 482.89 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 46531351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).