1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid

C14H15Cl3N2O3 — CID 119907939

IUPAC1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)CC1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl3N2O3/c15-9-5-11(17)12(6-10(9)16)18-13(20)7-19-3-1-8(2-4-19)14(21)22/h5-6,8H,1-4,7H2,(H,18,20)(H,21,22)
InChIKeyHTLOMHQDRNGOQW-UHFFFAOYSA-N
MW365.64 g/mol
LogP3.38
Rot. Bonds4

About 1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid

1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid (PubChem CID 119907939) has the molecular formula C14H15Cl3N2O3 and a molecular weight of 365.64 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid
PubChem CID119907939
Molecular FormulaC14H15Cl3N2O3
Molecular Weight365.64 g/mol
Exact Mass364.01
IUPAC Name1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)CC1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl3N2O3/c15-9-5-11(17)12(6-10(9)16)18-13(20)7-19-3-1-8(2-4-19)14(21)22/h5-6,8H,1-4,7H2,(H,18,20)(H,21,22)
InChIKeyHTLOMHQDRNGOQW-UHFFFAOYSA-N
XLogP3.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.64
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-aminoethyl)piperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 119920610
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride
CID 119905192
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908238
N-(3-methoxypropyl)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxamide
CID 55988482
2-[(3R)-3-(cyclopropylcarbamoylamino)pyrrolidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 99783586
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16599044
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907508
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4238150
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 17276248
2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 104977240
N-ethyl-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-3-carboxamide
CID 48938107
1-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 17486082

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid (CID 119907939) is 1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid is O=C(CN1CCC(C(=O)O)CC1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid?
The InChIKey is HTLOMHQDRNGOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2O3/c15-9-5-11(17)12(6-10(9)16)18-13(20)7-19-3-1-8(2-4-19)14(21)22/h5-6,8H,1-4,7H2,(H,18,20)(H,21,22).
What are the key properties of 1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid?
1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid has a molecular weight of 365.64 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119907939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).