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

C21H26FN4O+ — CID 4059551

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide
SMILESO=C(NCC(c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C1CC1
InChIInChI=1S/C21H25FN4O/c22-18-5-7-19(8-6-18)25-10-12-26(13-11-25)20(17-2-1-9-23-14-17)15-24-21(27)16-3-4-16/h1-2,5-9,14,16,20H,3-4,10-13,15H2,(H,24,27)/p+1
InChIKeyCROCNHLSQYQKRF-UHFFFAOYSA-O
MW369.46 g/mol
LogP1.19
Rot. Bonds6

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

N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide (PubChem CID 4059551) has the molecular formula C21H26FN4O+ and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide
PubChem CID4059551
Molecular FormulaC21H26FN4O+
Molecular Weight369.46 g/mol
Exact Mass369.21
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide
SMILESO=C(NCC(c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C1CC1
InChIInChI=1S/C21H25FN4O/c22-18-5-7-19(8-6-18)25-10-12-26(13-11-25)20(17-2-1-9-23-14-17)15-24-21(27)16-3-4-16/h1-2,5-9,14,16,20H,3-4,10-13,15H2,(H,24,27)/p+1
InChIKeyCROCNHLSQYQKRF-UHFFFAOYSA-O
XLogP1.19
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-phenylpiperazin-1-ium-1-yl)-2-pyridin-3-ylethyl]furan-2-carboxamide
CID 3503410
N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 4067157
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 27554903
N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7163040
N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide
CID 3576780
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]cyclohexanecarboxamide
CID 3240844
methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate
CID 7497487
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7178014
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(2-hydroxyethyl)oxamide
CID 7162812
2,5-difluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide
CID 3241938
N-[2-(4-phenylpiperazin-1-ium-1-yl)-2-pyridin-3-ylethyl]thiophene-2-sulfonamide
CID 4070202
N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]cyclopropanecarboxamide
CID 7162829

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide (CID 4059551) is N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide is O=C(NCC(c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C1CC1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide?
The InChIKey is CROCNHLSQYQKRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25FN4O/c22-18-5-7-19(8-6-18)25-10-12-26(13-11-25)20(17-2-1-9-23-14-17)15-24-21(27)16-3-4-16/h1-2,5-9,14,16,20H,3-4,10-13,15H2,(H,24,27)/p+1.
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide has a molecular weight of 369.46 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 4059551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).