N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

C21H28FN6O2+ — CID 8542693

IUPACN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H27FN6O2/c1-2-27(15-19(29)25-14-17-4-6-18(22)7-5-17)20(30)16-26-10-12-28(13-11-26)21-23-8-3-9-24-21/h3-9H,2,10-16H2,1H3,(H,25,29)/p+1
InChIKeyDFUCYVXMBZPULI-UHFFFAOYSA-O
MW415.49 g/mol
LogP-0.51
Rot. Bonds8

About N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8542693) has the molecular formula C21H28FN6O2+ and a molecular weight of 415.49 g/mol. Its IUPAC name is N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8542693
Molecular FormulaC21H28FN6O2+
Molecular Weight415.49 g/mol
Exact Mass415.23
IUPAC NameN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H27FN6O2/c1-2-27(15-19(29)25-14-17-4-6-18(22)7-5-17)20(30)16-26-10-12-28(13-11-26)21-23-8-3-9-24-21/h3-9H,2,10-16H2,1H3,(H,25,29)/p+1
InChIKeyDFUCYVXMBZPULI-UHFFFAOYSA-O
XLogP-0.51
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595564
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108946407
2-[ethyl-[2-(N-ethylanilino)acetyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 55437782
N-methyl-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542339
2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 8904385
2-[ethyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 26266195
2-(4-bromophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 27821749
N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 43814859
2-(4-aminophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 119680664
2-[ethyl-(2-quinazolin-4-ylsulfanylacetyl)amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 9323614
2-(2-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 26266085
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8528325

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8542693) is N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is DFUCYVXMBZPULI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27FN6O2/c1-2-27(15-19(29)25-14-17-4-6-18(22)7-5-17)20(30)16-26-10-12-28(13-11-26)21-23-8-3-9-24-21/h3-9H,2,10-16H2,1H3,(H,25,29)/p+1.
What are the key properties of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 415.49 g/mol, XLogP of -0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8542693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).