N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid

C46H35F6N5O4 — CID 87301709

IUPACN-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid
SMILESO=C(NCCO)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C24H20F3N3O2.C22H15F3N2O2/c25-24(26,27)19-7-1-4-16(12-19)14-30-15-21-20(8-3-9-22(21)29-30)17-5-2-6-18(13-17)23(32)28-10-11-31;23-22(24,25)17-7-1-4-14(10-17)12-27-13-19-18(8-3-9-20(19)26-27)15-5-2-6-16(11-15)21(28)29/h1-9,12-13,15,31H,10-11,14H2,(H,28,32);1-11,13H,12H2,(H,28,29)
InChIKeyYUGRDMNUCYLQDR-UHFFFAOYSA-N
MW835.81 g/mol
LogP9.96
Rot. Bonds10

About N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid

N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid (PubChem CID 87301709) has the molecular formula C46H35F6N5O4 and a molecular weight of 835.81 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid
PubChem CID87301709
Molecular FormulaC46H35F6N5O4
Molecular Weight835.81 g/mol
Exact Mass835.26
IUPAC NameN-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid
SMILESO=C(NCCO)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C24H20F3N3O2.C22H15F3N2O2/c25-24(26,27)19-7-1-4-16(12-19)14-30-15-21-20(8-3-9-22(21)29-30)17-5-2-6-18(13-17)23(32)28-10-11-31;23-22(24,25)17-7-1-4-14(10-17)12-27-13-19-18(8-3-9-20(19)26-27)15-5-2-6-16(11-15)21(28)29/h1-9,12-13,15,31H,10-11,14H2,(H,28,32);1-11,13H,12H2,(H,28,29)
InChIKeyYUGRDMNUCYLQDR-UHFFFAOYSA-N
XLogP9.96
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.81
LogP ≤ 59.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid?
The IUPAC name of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid (CID 87301709) is N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid?
The canonical SMILES for N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid is O=C(NCCO)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid?
The InChIKey is YUGRDMNUCYLQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2.C22H15F3N2O2/c25-24(26,27)19-7-1-4-16(12-19)14-30-15-21-20(8-3-9-22(21)29-30)17-5-2-6-18(13-17)23(32)28-10-11-31;23-22(24,25)17-7-1-4-14(10-17)12-27-13-19-18(8-3-9-20(19)26-27)15-5-2-6-16(11-15)21(28)29/h1-9,12-13,15,31H,10-11,14H2,(H,28,32);1-11,13H,12H2,(H,28,29).
What are the key properties of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid?
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid has a molecular weight of 835.81 g/mol, XLogP of 9.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid is sourced from PubChem (CID 87301709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).