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

C34H39F4N3O2 — CID 59152141

IUPAC3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide
SMILESCc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)NCC(C)C)c3)c2c1
InChIInChI=1S/C34H39F4N3O2/c1-21(2)18-39-31(42)25-8-7-9-27(16-25)41-30-15-22(3)14-24(28(30)19-40-41)12-13-33(43,34(36,37)38)20-32(5,6)29-17-26(35)11-10-23(29)4/h7-11,14-17,19,21,43H,12-13,18,20H2,1-6H3,(H,39,42)
InChIKeyWMMXTCZBFMWKCD-UHFFFAOYSA-N
MW597.70 g/mol
LogP7.76
Rot. Bonds10

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

3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide (PubChem CID 59152141) has the molecular formula C34H39F4N3O2 and a molecular weight of 597.70 g/mol. Its IUPAC name is 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide
PubChem CID59152141
Molecular FormulaC34H39F4N3O2
Molecular Weight597.70 g/mol
Exact Mass597.30
IUPAC Name3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide
SMILESCc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)NCC(C)C)c3)c2c1
InChIInChI=1S/C34H39F4N3O2/c1-21(2)18-39-31(42)25-8-7-9-27(16-25)41-30-15-22(3)14-24(28(30)19-40-41)12-13-33(43,34(36,37)38)20-32(5,6)29-17-26(35)11-10-23(29)4/h7-11,14-17,19,21,43H,12-13,18,20H2,1-6H3,(H,39,42)
InChIKeyWMMXTCZBFMWKCD-UHFFFAOYSA-N
XLogP7.76
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 44143265
CID 44143265
CID 24937934
CID 24937934
CID 24937935
CID 24937935
CID 24945389
CID 24945389
CID 24945619
CID 24945619
CID 44517735
CID 44517735
CID 45267605
CID 45267605
CID 45267606
CID 45267606
CID 45267615
CID 45267615
CID 45268485
CID 45268485
CID 45269348
CID 45269348
CID 45271025
CID 45271025

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide (CID 59152141) is 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide is Cc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)NCC(C)C)c3)c2c1.
What is the InChIKey of 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide?
The InChIKey is WMMXTCZBFMWKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F4N3O2/c1-21(2)18-39-31(42)25-8-7-9-27(16-25)41-30-15-22(3)14-24(28(30)19-40-41)12-13-33(43,34(36,37)38)20-32(5,6)29-17-26(35)11-10-23(29)4/h7-11,14-17,19,21,43H,12-13,18,20H2,1-6H3,(H,39,42).
What are the key properties of 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide?
3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 597.70 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 59152141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).