2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide

C19H23ClFN5O2 — CID 24791603

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide
SMILESCCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H23ClFN5O2/c1-2-25-7-5-22-17(25)11-24-18(27)10-16-19(28)23-6-8-26(16)12-13-3-4-14(21)9-15(13)20/h3-5,7,9,16H,2,6,8,10-12H2,1H3,(H,23,28)(H,24,27)
InChIKeyFPDISPDBVMVWRJ-UHFFFAOYSA-N
MW407.88 g/mol
LogP1.70
Rot. Bonds7

About 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide

2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide (PubChem CID 24791603) has the molecular formula C19H23ClFN5O2 and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide
PubChem CID24791603
Molecular FormulaC19H23ClFN5O2
Molecular Weight407.88 g/mol
Exact Mass407.15
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide
SMILESCCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H23ClFN5O2/c1-2-25-7-5-22-17(25)11-24-18(27)10-16-19(28)23-6-8-26(16)12-13-3-4-14(21)9-15(13)20/h3-5,7,9,16H,2,6,8,10-12H2,1H3,(H,23,28)(H,24,27)
InChIKeyFPDISPDBVMVWRJ-UHFFFAOYSA-N
XLogP1.70
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide (CID 24791603) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide is CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide?
The InChIKey is FPDISPDBVMVWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O2/c1-2-25-7-5-22-17(25)11-24-18(27)10-16-19(28)23-6-8-26(16)12-13-3-4-14(21)9-15(13)20/h3-5,7,9,16H,2,6,8,10-12H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide has a molecular weight of 407.88 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 24791603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).