4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide

C25H30F2N5O4+ — CID 164564445

IUPAC4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide
SMILESCC(=O)N1CCC(Oc2cc(C(=O)NCc3ccc(C)cc3)[n+](O)cc2C(=C/N)/C=N/C(F)F)CC1
InChIInChI=1S/C25H29F2N5O4/c1-16-3-5-18(6-4-16)13-29-24(34)22-11-23(36-20-7-9-31(10-8-20)17(2)33)21(15-32(22)35)19(12-28)14-30-25(26)27/h3-6,11-12,14-15,20,25H,7-10,13H2,1-2H3,(H3-,28,29,30,34,35)/p+1
InChIKeyNPIPGUJLXXTSIK-UHFFFAOYSA-O
MW502.54 g/mol
LogP2.43
Rot. Bonds8

About 4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide

4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide (PubChem CID 164564445) has the molecular formula C25H30F2N5O4+ and a molecular weight of 502.54 g/mol. Its IUPAC name is 4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide
PubChem CID164564445
Molecular FormulaC25H30F2N5O4+
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide
SMILESCC(=O)N1CCC(Oc2cc(C(=O)NCc3ccc(C)cc3)[n+](O)cc2C(=C/N)/C=N/C(F)F)CC1
InChIInChI=1S/C25H29F2N5O4/c1-16-3-5-18(6-4-16)13-29-24(34)22-11-23(36-20-7-9-31(10-8-20)17(2)33)21(15-32(22)35)19(12-28)14-30-25(26)27/h3-6,11-12,14-15,20,25H,7-10,13H2,1-2H3,(H3-,28,29,30,34,35)/p+1
InChIKeyNPIPGUJLXXTSIK-UHFFFAOYSA-O
XLogP2.43
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-acetylpiperidin-4-yl)oxy-5-[1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]-N-[(4-chlorophenyl)methyl]pyridine-2-carboxamide
CID 174020365
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-1-hydroxy-5-methylpyridin-1-ium-2-carboxamide
CID 170938836
1-acetyl-N-[(4-cyclopentyloxyphenyl)methyl]piperidine-4-carboxamide
CID 110793800
1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone
CID 164564491
4-[[[4-(4-methylphenoxy)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021103
N-[(4-fluorophenyl)methyl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzamide
CID 42508020
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9276528
1-acetyl-N-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxamide
CID 32858300
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119759325
2-(1-acetylpiperidin-4-yl)oxy-N-[(2-fluorophenyl)methyl]-5-methoxybenzamide
CID 42215995
1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone
CID 45202370
4-(1-acetylpiperidin-4-yl)oxy-N-[(4-chlorophenyl)methyl]-5-(1,2-thiazol-3-yl)pyridine-2-carboxamide
CID 167154116

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide (CID 164564445) is 4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide is CC(=O)N1CCC(Oc2cc(C(=O)NCc3ccc(C)cc3)[n+](O)cc2C(=C/N)/C=N/C(F)F)CC1.
What is the InChIKey of 4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide?
The InChIKey is NPIPGUJLXXTSIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29F2N5O4/c1-16-3-5-18(6-4-16)13-29-24(34)22-11-23(36-20-7-9-31(10-8-20)17(2)33)21(15-32(22)35)19(12-28)14-30-25(26)27/h3-6,11-12,14-15,20,25H,7-10,13H2,1-2H3,(H3-,28,29,30,34,35)/p+1.
What are the key properties of 4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide?
4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 164564445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).