ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

C29H27F3N4O4 — CID 46234241

IUPACethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cc(N5CCC(O)CC5)cc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C29H27F3N4O4/c1-2-40-28(39)26-24-7-6-18(15-25(24)34-35-26)17-4-3-5-21(13-17)33-27(38)19-12-20(29(30,31)32)16-22(14-19)36-10-8-23(37)9-11-36/h3-7,12-16,23,37H,2,8-11H2,1H3,(H,33,38)(H,34,35)
InChIKeyMOWFCYGLJBYQDQ-UHFFFAOYSA-N
MW552.55 g/mol
LogP5.64
Rot. Bonds6

About ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46234241) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
PubChem CID46234241
Molecular FormulaC29H27F3N4O4
Molecular Weight552.55 g/mol
Exact Mass552.20
IUPAC Nameethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cc(N5CCC(O)CC5)cc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C29H27F3N4O4/c1-2-40-28(39)26-24-7-6-18(15-25(24)34-35-26)17-4-3-5-21(13-17)33-27(38)19-12-20(29(30,31)32)16-22(14-19)36-10-8-23(37)9-11-36/h3-7,12-16,23,37H,2,8-11H2,1H3,(H,33,38)(H,34,35)
InChIKeyMOWFCYGLJBYQDQ-UHFFFAOYSA-N
XLogP5.64
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (CID 46234241) is ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cc(N5CCC(O)CC5)cc(C(F)(F)F)c4)c3)ccc12.
What is the InChIKey of ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is MOWFCYGLJBYQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-2-40-28(39)26-24-7-6-18(15-25(24)34-35-26)17-4-3-5-21(13-17)33-27(38)19-12-20(29(30,31)32)16-22(14-19)36-10-8-23(37)9-11-36/h3-7,12-16,23,37H,2,8-11H2,1H3,(H,33,38)(H,34,35).
What are the key properties of ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 552.55 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46234241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).