N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

C19H25Cl2FN4O2 — CID 112806265

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H25Cl2FN4O2/c1-13(14-10-17(22)16(21)11-15(14)20)23-19(28)26-8-6-24(7-9-26)12-18(27)25-4-2-3-5-25/h10-11,13H,2-9,12H2,1H3,(H,23,28)
InChIKeyXRYUZEYTKFYSDX-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.14
Rot. Bonds4

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide (PubChem CID 112806265) has the molecular formula C19H25Cl2FN4O2 and a molecular weight of 431.34 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
PubChem CID112806265
Molecular FormulaC19H25Cl2FN4O2
Molecular Weight431.34 g/mol
Exact Mass430.13
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H25Cl2FN4O2/c1-13(14-10-17(22)16(21)11-15(14)20)23-19(28)26-8-6-24(7-9-26)12-18(27)25-4-2-3-5-25/h10-11,13H,2-9,12H2,1H3,(H,23,28)
InChIKeyXRYUZEYTKFYSDX-UHFFFAOYSA-N
XLogP3.14
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide
CID 86914240
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 51928393
4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide
CID 94800670
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide
CID 112831893
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 112823432
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea
CID 55770177
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25439790
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-[2-(ethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 86838472
4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 124626621
4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 86998794
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 30723498
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 112806255

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide (CID 112806265) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide is CC(NC(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
The InChIKey is XRYUZEYTKFYSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2FN4O2/c1-13(14-10-17(22)16(21)11-15(14)20)23-19(28)26-8-6-24(7-9-26)12-18(27)25-4-2-3-5-25/h10-11,13H,2-9,12H2,1H3,(H,23,28).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide has a molecular weight of 431.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 112806265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).