2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide

C19H17Cl2FN4O3 — CID 2813930

IUPAC2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILESO=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H17Cl2FN4O3/c20-11-1-6-14(21)15(9-11)25-17(27)10-16-18(28)23-7-8-26(16)19(29)24-13-4-2-12(22)3-5-13/h1-6,9,16H,7-8,10H2,(H,23,28)(H,24,29)(H,25,27)
InChIKeyPTEXZUYGJWEJEB-UHFFFAOYSA-N
MW439.27 g/mol
LogP3.49
Rot. Bonds4

About 2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide

2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide (PubChem CID 2813930) has the molecular formula C19H17Cl2FN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
PubChem CID2813930
Molecular FormulaC19H17Cl2FN4O3
Molecular Weight439.27 g/mol
Exact Mass438.07
IUPAC Name2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILESO=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H17Cl2FN4O3/c20-11-1-6-14(21)15(9-11)25-17(27)10-16-18(28)23-7-8-26(16)19(29)24-13-4-2-12(22)3-5-13/h1-6,9,16H,7-8,10H2,(H,23,28)(H,24,29)(H,25,27)
InChIKeyPTEXZUYGJWEJEB-UHFFFAOYSA-N
XLogP3.49
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-phenyltetrahydro-1(2H)-pyrazinecarboxamide
CID 2812685
N-(4-chlorophenyl)-2-[1-(4-fluorophenyl)-2,5-dioxo-3-(prop-2-en-1-yl)imidazolidin-4-yl]acetamide
CID 2980959
3-[4-(2-Chlorophenyl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 3109123
N-(3-chloro-4-fluorophenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2952265
N-(2-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 1342307
US11008301, Example 83
CID 156193305
US11008301, Example 81
CID 156193321
Azd2423
CID 46213922
1'-{2-[(2,5-Dichlorophenyl)amino]-2-oxoethyl}-1,4'-bipiperidine-4'-carboxamide
CID 1962695
1-(2-Chlorophenyl)-3-{3-[4-(4-fluorophenyl)piperazin-1-YL]propyl}urea
CID 15989708
N-{3-[(3-chlorophenyl)amino]-3-oxopropyl}-3-hydroxyquinoxaline-1(2H)-carboxamide
CID 17585317
N-{3-[(3-chloro-4-fluorophenyl)amino]-3-oxopropyl}-3-hydroxyquinoxaline-1(2H)-carboxamide
CID 17586035

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of 2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide (CID 2813930) is 2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide is O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is PTEXZUYGJWEJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O3/c20-11-1-6-14(21)15(9-11)25-17(27)10-16-18(28)23-7-8-26(16)19(29)24-13-4-2-12(22)3-5-13/h1-6,9,16H,7-8,10H2,(H,23,28)(H,24,29)(H,25,27).
What are the key properties of 2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 439.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 2813930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).