N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide

C32H34F3N3O5 — CID 159371400

IUPACN-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide
SMILESCC(CCOc1ccc(O)c(C(=O)NCc2ccccc2)c1)C[C@H](O)COc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C32H34F3N3O5/c1-21(14-15-42-26-12-13-28(40)27(17-26)31(41)36-18-22-6-4-3-5-7-22)16-24(39)20-43-25-10-8-23(9-11-25)30-37-29(19-38(30)2)32(33,34)35/h3-13,17,19,21,24,39-40H,14-16,18,20H2,1-2H3,(H,36,41)/t21?,24-/m0/s1
InChIKeyLJUFDOUUOJVLII-FHZUCYEKSA-N
MW597.63 g/mol
LogP5.98
Rot. Bonds13

About N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide

N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide (PubChem CID 159371400) has the molecular formula C32H34F3N3O5 and a molecular weight of 597.63 g/mol. Its IUPAC name is N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide.

Molecular Properties

Compound NameN-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide
PubChem CID159371400
Molecular FormulaC32H34F3N3O5
Molecular Weight597.63 g/mol
Exact Mass597.25
IUPAC NameN-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide
SMILESCC(CCOc1ccc(O)c(C(=O)NCc2ccccc2)c1)C[C@H](O)COc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C32H34F3N3O5/c1-21(14-15-42-26-12-13-28(40)27(17-26)31(41)36-18-22-6-4-3-5-7-22)16-24(39)20-43-25-10-8-23(9-11-25)30-37-29(19-38(30)2)32(33,34)35/h3-13,17,19,21,24,39-40H,14-16,18,20H2,1-2H3,(H,36,41)/t21?,24-/m0/s1
InChIKeyLJUFDOUUOJVLII-FHZUCYEKSA-N
XLogP5.98
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide?
The IUPAC name of N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide (CID 159371400) is N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide.
What is the SMILES notation for N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide?
The canonical SMILES for N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide is CC(CCOc1ccc(O)c(C(=O)NCc2ccccc2)c1)C[C@H](O)COc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide?
The InChIKey is LJUFDOUUOJVLII-FHZUCYEKSA-N. The full InChI is InChI=1S/C32H34F3N3O5/c1-21(14-15-42-26-12-13-28(40)27(17-26)31(41)36-18-22-6-4-3-5-7-22)16-24(39)20-43-25-10-8-23(9-11-25)30-37-29(19-38(30)2)32(33,34)35/h3-13,17,19,21,24,39-40H,14-16,18,20H2,1-2H3,(H,36,41)/t21?,24-/m0/s1.
What are the key properties of N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide?
N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide has a molecular weight of 597.63 g/mol, XLogP of 5.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-hydroxy-5-[(5S)-5-hydroxy-3-methyl-6-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]hexoxy]benzamide is sourced from PubChem (CID 159371400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).