2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide

C36H41FN9O6+ — CID 136649490

IUPAC2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide
SMILESCC(C)c1cc(-c2nn(COc3ccc(-n4c(C(N)=O)nnc4-c4cc(C(C)C)c(F)cc4O)cc3)c(C(N)=O)[n+]2C2CCNCC2)c(O)cc1O
InChIInChI=1S/C36H40FN9O6/c1-18(2)23-13-25(28(47)15-27(23)37)33-41-42-35(31(38)50)45(33)20-5-7-22(8-6-20)52-17-44-36(32(39)51)46(21-9-11-40-12-10-21)34(43-44)26-14-24(19(3)4)29(48)16-30(26)49/h5-8,13-16,18-19,21,40H,9-12,17H2,1-4H3,(H6-,38,39,41,43,47,48,49,50,51)/p+1
InChIKeyWYPOWMKBGIPLTH-UHFFFAOYSA-O
MW714.78 g/mol
LogP3.75
Rot. Bonds11

About 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide

2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide (PubChem CID 136649490) has the molecular formula C36H41FN9O6+ and a molecular weight of 714.78 g/mol. Its IUPAC name is 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide
PubChem CID136649490
Molecular FormulaC36H41FN9O6+
Molecular Weight714.78 g/mol
Exact Mass714.32
IUPAC Name2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide
SMILESCC(C)c1cc(-c2nn(COc3ccc(-n4c(C(N)=O)nnc4-c4cc(C(C)C)c(F)cc4O)cc3)c(C(N)=O)[n+]2C2CCNCC2)c(O)cc1O
InChIInChI=1S/C36H40FN9O6/c1-18(2)23-13-25(28(47)15-27(23)37)33-41-42-35(31(38)50)45(33)20-5-7-22(8-6-20)52-17-44-36(32(39)51)46(21-9-11-40-12-10-21)34(43-44)26-14-24(19(3)4)29(48)16-30(26)49/h5-8,13-16,18-19,21,40H,9-12,17H2,1-4H3,(H6-,38,39,41,43,47,48,49,50,51)/p+1
InChIKeyWYPOWMKBGIPLTH-UHFFFAOYSA-O
XLogP3.75
TPSA220.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 53.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide with MolForge

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Related Compounds

5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924248
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924255
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924259
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924268
4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924269
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924271
4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924276
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924279
N-cyclopropyl-4-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 136122892
N-ethyl-4-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 136122911
N-cyclopropyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3-carboxamide
CID 136122916
N-cyclopropyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]-1,2,4-triazole-3-carboxamide
CID 136122917

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide?
The IUPAC name of 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide (CID 136649490) is 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide.
What is the SMILES notation for 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide?
The canonical SMILES for 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide is CC(C)c1cc(-c2nn(COc3ccc(-n4c(C(N)=O)nnc4-c4cc(C(C)C)c(F)cc4O)cc3)c(C(N)=O)[n+]2C2CCNCC2)c(O)cc1O.
What is the InChIKey of 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide?
The InChIKey is WYPOWMKBGIPLTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H40FN9O6/c1-18(2)23-13-25(28(47)15-27(23)37)33-41-42-35(31(38)50)45(33)20-5-7-22(8-6-20)52-17-44-36(32(39)51)46(21-9-11-40-12-10-21)34(43-44)26-14-24(19(3)4)29(48)16-30(26)49/h5-8,13-16,18-19,21,40H,9-12,17H2,1-4H3,(H6-,38,39,41,43,47,48,49,50,51)/p+1.
What are the key properties of 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide?
2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide has a molecular weight of 714.78 g/mol, XLogP of 3.75, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-carbamoyl-5-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-piperidin-4-yl-1,2,4-triazol-4-ium-3-carboxamide is sourced from PubChem (CID 136649490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).