2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide

C21H28FN5O2 — CID 24790314

IUPAC2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H28FN5O2/c1-15(2)27(14-19-23-8-10-25(19)3)20(28)12-18-21(29)24-9-11-26(18)13-16-4-6-17(22)7-5-16/h4-8,10,15,18H,9,11-14H2,1-3H3,(H,24,29)
InChIKeySKUQKZOVRROFNC-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.69
Rot. Bonds7

About 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide

2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide (PubChem CID 24790314) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide
PubChem CID24790314
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H28FN5O2/c1-15(2)27(14-19-23-8-10-25(19)3)20(28)12-18-21(29)24-9-11-26(18)13-16-4-6-17(22)7-5-16/h4-8,10,15,18H,9,11-14H2,1-3H3,(H,24,29)
InChIKeySKUQKZOVRROFNC-UHFFFAOYSA-N
XLogP1.69
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide (CID 24790314) is 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide is CC(C)N(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide?
The InChIKey is SKUQKZOVRROFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-15(2)27(14-19-23-8-10-25(19)3)20(28)12-18-21(29)24-9-11-26(18)13-16-4-6-17(22)7-5-16/h4-8,10,15,18H,9,11-14H2,1-3H3,(H,24,29).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide?
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide has a molecular weight of 401.49 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 24790314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).