1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide

C36H40F4N4O3 — CID 59152128

IUPAC1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide
SMILESCc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)N4CCCCC4C(N)=O)c3)c2c1
InChIInChI=1S/C36H40F4N4O3/c1-22-16-24(13-14-35(47,36(38,39)40)21-34(3,4)29-19-26(37)12-11-23(29)2)28-20-42-44(31(28)17-22)27-9-7-8-25(18-27)33(46)43-15-6-5-10-30(43)32(41)45/h7-9,11-12,16-20,30,47H,5-6,10,13-15,21H2,1-4H3,(H2,41,45)
InChIKeyMPNVPMAJVZLLOF-UHFFFAOYSA-N
MW652.73 g/mol
LogP6.86
Rot. Bonds9

About 1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide

1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide (PubChem CID 59152128) has the molecular formula C36H40F4N4O3 and a molecular weight of 652.73 g/mol. Its IUPAC name is 1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide
PubChem CID59152128
Molecular FormulaC36H40F4N4O3
Molecular Weight652.73 g/mol
Exact Mass652.30
IUPAC Name1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide
SMILESCc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)N4CCCCC4C(N)=O)c3)c2c1
InChIInChI=1S/C36H40F4N4O3/c1-22-16-24(13-14-35(47,36(38,39)40)21-34(3,4)29-19-26(37)12-11-23(29)2)28-20-42-44(31(28)17-22)27-9-7-8-25(18-27)33(46)43-15-6-5-10-30(43)32(41)45/h7-9,11-12,16-20,30,47H,5-6,10,13-15,21H2,1-4H3,(H2,41,45)
InChIKeyMPNVPMAJVZLLOF-UHFFFAOYSA-N
XLogP6.86
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.73
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide?
The IUPAC name of 1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide (CID 59152128) is 1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide?
The canonical SMILES for 1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide is Cc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)N4CCCCC4C(N)=O)c3)c2c1.
What is the InChIKey of 1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide?
The InChIKey is MPNVPMAJVZLLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4N4O3/c1-22-16-24(13-14-35(47,36(38,39)40)21-34(3,4)29-19-26(37)12-11-23(29)2)28-20-42-44(31(28)17-22)27-9-7-8-25(18-27)33(46)43-15-6-5-10-30(43)32(41)45/h7-9,11-12,16-20,30,47H,5-6,10,13-15,21H2,1-4H3,(H2,41,45).
What are the key properties of 1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide?
1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide has a molecular weight of 652.73 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide is sourced from PubChem (CID 59152128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).