N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide

C32H35F4N3O2 — CID 59152120

IUPACN-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide
SMILESCCNC(=O)c1cccc(-n2ncc3c(CCC(O)(CC(C)(C)c4cc(F)ccc4C)C(F)(F)F)cc(C)cc32)c1
InChIInChI=1S/C32H35F4N3O2/c1-6-37-29(40)23-8-7-9-25(16-23)39-28-15-20(2)14-22(26(28)18-38-39)12-13-31(41,32(34,35)36)19-30(4,5)27-17-24(33)11-10-21(27)3/h7-11,14-18,41H,6,12-13,19H2,1-5H3,(H,37,40)
InChIKeyKGMVUAACLTVECK-UHFFFAOYSA-N
MW569.64 g/mol
LogP7.13
Rot. Bonds9

About N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide

N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide (PubChem CID 59152120) has the molecular formula C32H35F4N3O2 and a molecular weight of 569.64 g/mol. Its IUPAC name is N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide
PubChem CID59152120
Molecular FormulaC32H35F4N3O2
Molecular Weight569.64 g/mol
Exact Mass569.27
IUPAC NameN-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide
SMILESCCNC(=O)c1cccc(-n2ncc3c(CCC(O)(CC(C)(C)c4cc(F)ccc4C)C(F)(F)F)cc(C)cc32)c1
InChIInChI=1S/C32H35F4N3O2/c1-6-37-29(40)23-8-7-9-25(16-23)39-28-15-20(2)14-22(26(28)18-38-39)12-13-31(41,32(34,35)36)19-30(4,5)27-17-24(33)11-10-21(27)3/h7-11,14-18,41H,6,12-13,19H2,1-5H3,(H,37,40)
InChIKeyKGMVUAACLTVECK-UHFFFAOYSA-N
XLogP7.13
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide?
The IUPAC name of N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide (CID 59152120) is N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide.
What is the SMILES notation for N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide?
The canonical SMILES for N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide is CCNC(=O)c1cccc(-n2ncc3c(CCC(O)(CC(C)(C)c4cc(F)ccc4C)C(F)(F)F)cc(C)cc32)c1.
What is the InChIKey of N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide?
The InChIKey is KGMVUAACLTVECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4N3O2/c1-6-37-29(40)23-8-7-9-25(16-23)39-28-15-20(2)14-22(26(28)18-38-39)12-13-31(41,32(34,35)36)19-30(4,5)27-17-24(33)11-10-21(27)3/h7-11,14-18,41H,6,12-13,19H2,1-5H3,(H,37,40).
What are the key properties of N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide?
N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide has a molecular weight of 569.64 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide is sourced from PubChem (CID 59152120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).