1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol

C21H29BrF3N4O2+ — CID 123586280

IUPAC1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol
SMILESCCN1CCN(Cc2ccc(CC(O)NC3=[N+](O)C=CC(Br)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H28BrF3N4O2/c1-2-27-7-9-28(10-8-27)14-16-4-3-15(11-18(16)21(23,24)25)12-20(30)26-19-13-17(22)5-6-29(19)31/h3-6,11,17,20,30-31H,2,7-10,12-14H2,1H3/p+1
InChIKeyHTQWCYCHIUVFHK-UHFFFAOYSA-O
MW506.39 g/mol
LogP2.77
Rot. Bonds6

About 1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol

1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol (PubChem CID 123586280) has the molecular formula C21H29BrF3N4O2+ and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol
PubChem CID123586280
Molecular FormulaC21H29BrF3N4O2+
Molecular Weight506.39 g/mol
Exact Mass505.14
IUPAC Name1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol
SMILESCCN1CCN(Cc2ccc(CC(O)NC3=[N+](O)C=CC(Br)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H28BrF3N4O2/c1-2-27-7-9-28(10-8-27)14-16-4-3-15(11-18(16)21(23,24)25)12-20(30)26-19-13-17(22)5-6-29(19)31/h3-6,11,17,20,30-31H,2,7-10,12-14H2,1H3/p+1
InChIKeyHTQWCYCHIUVFHK-UHFFFAOYSA-O
XLogP2.77
TPSA61.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone
CID 157295677
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-methylethenamine
CID 162601886
4-[[4-ethyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 157042080
N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 154202170
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826
N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 162434874
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
CID 152876391
4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide
CID 154116079
4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
CID 135385738

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol (CID 123586280) is 1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol is CCN1CCN(Cc2ccc(CC(O)NC3=[N+](O)C=CC(Br)C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is HTQWCYCHIUVFHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28BrF3N4O2/c1-2-27-7-9-28(10-8-27)14-16-4-3-15(11-18(16)21(23,24)25)12-20(30)26-19-13-17(22)5-6-29(19)31/h3-6,11,17,20,30-31H,2,7-10,12-14H2,1H3/p+1.
What are the key properties of 1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol?
1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 506.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-hydroxy-3,4-dihydropyridin-1-ium-2-yl)amino]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 123586280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).