N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide

C19H23ClFN4O2+ — CID 137383816

IUPACN-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide
SMILESCc1c(CN2CCNCC2)cc(Cl)cc1NC(=O)c1cc(F)c(C)[n+](O)c1
InChIInChI=1S/C19H22ClFN4O2/c1-12-14(10-24-5-3-22-4-6-24)7-16(20)9-18(12)23-19(26)15-8-17(21)13(2)25(27)11-15/h7-9,11,22H,3-6,10H2,1-2H3,(H-,23,26,27)/p+1
InChIKeyJSNDQXYDTIFXBK-UHFFFAOYSA-O
MW393.87 g/mol
LogP2.28
Rot. Bonds4

About N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide

N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide (PubChem CID 137383816) has the molecular formula C19H23ClFN4O2+ and a molecular weight of 393.87 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide
PubChem CID137383816
Molecular FormulaC19H23ClFN4O2+
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC NameN-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide
SMILESCc1c(CN2CCNCC2)cc(Cl)cc1NC(=O)c1cc(F)c(C)[n+](O)c1
InChIInChI=1S/C19H22ClFN4O2/c1-12-14(10-24-5-3-22-4-6-24)7-16(20)9-18(12)23-19(26)15-8-17(21)13(2)25(27)11-15/h7-9,11,22H,3-6,10H2,1-2H3,(H-,23,26,27)/p+1
InChIKeyJSNDQXYDTIFXBK-UHFFFAOYSA-O
XLogP2.28
TPSA68.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 118541233
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 118541370
1-[(3-fluoro-2,5-dimethylphenyl)methyl]piperazine
CID 84788709
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide
CID 118550171
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide
CID 118550168
4-fluoro-3-(piperazin-1-ylmethyl)benzamide
CID 24701378
tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118542551
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
CID 117220906
N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
CID 144965744
3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 126712041
N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide
CID 130201888

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide?
The IUPAC name of N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide (CID 137383816) is N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide is Cc1c(CN2CCNCC2)cc(Cl)cc1NC(=O)c1cc(F)c(C)[n+](O)c1.
What is the InChIKey of N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide?
The InChIKey is JSNDQXYDTIFXBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClFN4O2/c1-12-14(10-24-5-3-22-4-6-24)7-16(20)9-18(12)23-19(26)15-8-17(21)13(2)25(27)11-15/h7-9,11,22H,3-6,10H2,1-2H3,(H-,23,26,27)/p+1.
What are the key properties of N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide?
N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide has a molecular weight of 393.87 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-5-fluoro-1-hydroxy-6-methylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 137383816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).