6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide

C23H30FN6O2+ — CID 91802728

IUPAC6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide
SMILESCc1ccc(C2=CC(C(=O)NC(C)c3ncn[nH]3)=CC(N3CCOCC3)[N+]2(C)C)c(F)c1
InChIInChI=1S/C23H29FN6O2/c1-15-5-6-18(19(24)11-15)20-12-17(23(31)27-16(2)22-25-14-26-28-22)13-21(30(20,3)4)29-7-9-32-10-8-29/h5-6,11-14,16,21H,7-10H2,1-4H3,(H-,25,26,27,28,31)/p+1
InChIKeyDWRZGIZJBCEAOL-UHFFFAOYSA-O
MW441.53 g/mol
LogP2.15
Rot. Bonds5

About 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide

6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide (PubChem CID 91802728) has the molecular formula C23H30FN6O2+ and a molecular weight of 441.53 g/mol. Its IUPAC name is 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide
PubChem CID91802728
Molecular FormulaC23H30FN6O2+
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide
SMILESCc1ccc(C2=CC(C(=O)NC(C)c3ncn[nH]3)=CC(N3CCOCC3)[N+]2(C)C)c(F)c1
InChIInChI=1S/C23H29FN6O2/c1-15-5-6-18(19(24)11-15)20-12-17(23(31)27-16(2)22-25-14-26-28-22)13-21(30(20,3)4)29-7-9-32-10-8-29/h5-6,11-14,16,21H,7-10H2,1-4H3,(H-,25,26,27,28,31)/p+1
InChIKeyDWRZGIZJBCEAOL-UHFFFAOYSA-O
XLogP2.15
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide with MolForge

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Related Compounds

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N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide
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3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
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N-[(4-fluorophenyl)methyl]-2-[3-hydroxy-9,9-dimethyl-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidin-2-yl]acetamide
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(E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide
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[(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide
CID 168934762

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide?
The IUPAC name of 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide (CID 91802728) is 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide?
The canonical SMILES for 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide is Cc1ccc(C2=CC(C(=O)NC(C)c3ncn[nH]3)=CC(N3CCOCC3)[N+]2(C)C)c(F)c1.
What is the InChIKey of 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide?
The InChIKey is DWRZGIZJBCEAOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29FN6O2/c1-15-5-6-18(19(24)11-15)20-12-17(23(31)27-16(2)22-25-14-26-28-22)13-21(30(20,3)4)29-7-9-32-10-8-29/h5-6,11-14,16,21H,7-10H2,1-4H3,(H-,25,26,27,28,31)/p+1.
What are the key properties of 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide?
6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 91802728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).