N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide

C21H28FN4O+ — CID 4067157

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC(c1cccnc1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H27FN4O/c1-16(2)21(27)24-15-20(17-6-5-9-23-14-17)26-12-10-25(11-13-26)19-8-4-3-7-18(19)22/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,24,27)/p+1
InChIKeyLXFICDWYOPWBLC-UHFFFAOYSA-O
MW371.48 g/mol
LogP1.44
Rot. Bonds6

About N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide

N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide (PubChem CID 4067157) has the molecular formula C21H28FN4O+ and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide
PubChem CID4067157
Molecular FormulaC21H28FN4O+
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC(c1cccnc1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H27FN4O/c1-16(2)21(27)24-15-20(17-6-5-9-23-14-17)26-12-10-25(11-13-26)19-8-4-3-7-18(19)22/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,24,27)/p+1
InChIKeyLXFICDWYOPWBLC-UHFFFAOYSA-O
XLogP1.44
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide
CID 3576780
N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide
CID 3576786
N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide
CID 4059551
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 94793790
N-[2-(4-phenylpiperazin-1-ium-1-yl)-2-pyridin-3-ylethyl]furan-2-carboxamide
CID 3503410
4-fluoro-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzamide
CID 94793640
N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide
CID 7162906
N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043712
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7178014
2-methyl-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]propanamide
CID 3503405
N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043708
N'-(3-fluoro-4-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 22517408

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide (CID 4067157) is N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide is CC(C)C(=O)NCC(c1cccnc1)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide?
The InChIKey is LXFICDWYOPWBLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27FN4O/c1-16(2)21(27)24-15-20(17-6-5-9-23-14-17)26-12-10-25(11-13-26)19-8-4-3-7-18(19)22/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,24,27)/p+1.
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide has a molecular weight of 371.48 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide is sourced from PubChem (CID 4067157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).