[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate

C18H21Cl3N2O4 — CID 55994853

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate
SMILESCCC(=O)N1CCCC(C(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C18H21Cl3N2O4/c1-3-16(24)23-6-4-5-11(9-23)18(26)27-10(2)17(25)22-15-8-13(20)12(19)7-14(15)21/h7-8,10-11H,3-6,9H2,1-2H3,(H,22,25)
InChIKeyFHQRFOROMWQSSH-UHFFFAOYSA-N
MW435.74 g/mol
LogP4.17
Rot. Bonds5

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate (PubChem CID 55994853) has the molecular formula C18H21Cl3N2O4 and a molecular weight of 435.74 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate
PubChem CID55994853
Molecular FormulaC18H21Cl3N2O4
Molecular Weight435.74 g/mol
Exact Mass434.06
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate
SMILESCCC(=O)N1CCCC(C(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C18H21Cl3N2O4/c1-3-16(24)23-6-4-5-11(9-23)18(26)27-10(2)17(25)22-15-8-13(20)12(19)7-14(15)21/h7-8,10-11H,3-6,9H2,1-2H3,(H,22,25)
InChIKeyFHQRFOROMWQSSH-UHFFFAOYSA-N
XLogP4.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.74
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-propanoylpiperidine-3-carboxylate
CID 55818084
1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
CID 55443163
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
CID 42960158
1-(2-methylpropanoyl)-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 47026261
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-propanoylpiperidine-3-carboxylate
CID 55818237
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
CID 52976180
N-ethyl-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-3-carboxamide
CID 48938107
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792748
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-1-propanoylpiperidine-3-carboxylate
CID 94406897
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
1-[3-[4-(3,4-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55980544
ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate
CID 7858961

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate (CID 55994853) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate is CCC(=O)N1CCCC(C(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate?
The InChIKey is FHQRFOROMWQSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl3N2O4/c1-3-16(24)23-6-4-5-11(9-23)18(26)27-10(2)17(25)22-15-8-13(20)12(19)7-14(15)21/h7-8,10-11H,3-6,9H2,1-2H3,(H,22,25).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate has a molecular weight of 435.74 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate is sourced from PubChem (CID 55994853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).