N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H32FN3O10 — CID 171671169

IUPACN-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1nc(C)c(C(=O)NCCN2CCC(O)(c3cccc(F)c3)CC2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H24FN3O3.C6H8O7/c1-13-17(26-14(2)22-13)18(24)21-8-11-23-9-6-19(25,7-10-23)15-4-3-5-16(20)12-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,12,25H,6-11H2,1-2H3,(H,21,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKUYRFGOPGJBUMY-UHFFFAOYSA-N
MW553.54 g/mol
LogP0.90
Rot. Bonds10

About N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671169) has the molecular formula C25H32FN3O10 and a molecular weight of 553.54 g/mol. Its IUPAC name is N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671169
Molecular FormulaC25H32FN3O10
Molecular Weight553.54 g/mol
Exact Mass553.21
IUPAC NameN-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1nc(C)c(C(=O)NCCN2CCC(O)(c3cccc(F)c3)CC2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H24FN3O3.C6H8O7/c1-13-17(26-14(2)22-13)18(24)21-8-11-23-9-6-19(25,7-10-23)15-4-3-5-16(20)12-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,12,25H,6-11H2,1-2H3,(H,21,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKUYRFGOPGJBUMY-UHFFFAOYSA-N
XLogP0.90
TPSA210.73 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 50.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 46965069
3-fluoro-N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]benzamide
CID 46965021
N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 16672673
2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1,3-oxazole-5-carboxamide
CID 110684800
4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
CID 81364652
N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 46965137
2-(4-fluorophenyl)-N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]acetamide
CID 46965115
3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671537
N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 46965126
2-chloro-N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide
CID 54130706
N-[2-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-1H-pyrazole-5-carboxamide
CID 46965093
2-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxamide
CID 166154785

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671169) is N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1nc(C)c(C(=O)NCCN2CCC(O)(c3cccc(F)c3)CC2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KUYRFGOPGJBUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3.C6H8O7/c1-13-17(26-14(2)22-13)18(24)21-8-11-23-9-6-19(25,7-10-23)15-4-3-5-16(20)12-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,12,25H,6-11H2,1-2H3,(H,21,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 553.54 g/mol, XLogP of 0.90, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).