3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide

C30H24F4N4O2 — CID 74220814

IUPAC3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide
SMILESCNC(=O)c1nc2ccc(C(O)(c3ccc(F)cc3)c3cncn3C)cc2c(C(F)(F)F)c1Cc1ccccc1
InChIInChI=1S/C30H24F4N4O2/c1-35-28(39)27-23(14-18-6-4-3-5-7-18)26(30(32,33)34)22-15-20(10-13-24(22)37-27)29(40,25-16-36-17-38(25)2)19-8-11-21(31)12-9-19/h3-13,15-17,40H,14H2,1-2H3,(H,35,39)
InChIKeyJGMPJTKMSBWZSG-UHFFFAOYSA-N
MW548.54 g/mol
LogP5.36
Rot. Bonds6

About 3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide

3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 74220814) has the molecular formula C30H24F4N4O2 and a molecular weight of 548.54 g/mol. Its IUPAC name is 3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

Compound Name3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID74220814
Molecular FormulaC30H24F4N4O2
Molecular Weight548.54 g/mol
Exact Mass548.18
IUPAC Name3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide
SMILESCNC(=O)c1nc2ccc(C(O)(c3ccc(F)cc3)c3cncn3C)cc2c(C(F)(F)F)c1Cc1ccccc1
InChIInChI=1S/C30H24F4N4O2/c1-35-28(39)27-23(14-18-6-4-3-5-7-18)26(30(32,33)34)22-15-20(10-13-24(22)37-27)29(40,25-16-36-17-38(25)2)19-8-11-21(31)12-9-19/h3-13,15-17,40H,14H2,1-2H3,(H,35,39)
InChIKeyJGMPJTKMSBWZSG-UHFFFAOYSA-N
XLogP5.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide?
The IUPAC name of 3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide (CID 74220814) is 3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide.
What is the SMILES notation for 3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide?
The canonical SMILES for 3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide is CNC(=O)c1nc2ccc(C(O)(c3ccc(F)cc3)c3cncn3C)cc2c(C(F)(F)F)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is JGMPJTKMSBWZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N4O2/c1-35-28(39)27-23(14-18-6-4-3-5-7-18)26(30(32,33)34)22-15-20(10-13-24(22)37-27)29(40,25-16-36-17-38(25)2)19-8-11-21(31)12-9-19/h3-13,15-17,40H,14H2,1-2H3,(H,35,39).
What are the key properties of 3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide?
3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 548.54 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 74220814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).