N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide

C27H26F4N4O2 — CID 45269348

IUPACN-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide
SMILESCCN(CC(O)(CNc1cc(C)cc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1F
InChIInChI=1S/C27H26F4N4O2/c1-3-34(25(36)20-11-7-8-12-22(20)28)17-26(37,27(29,30)31)16-32-23-13-18(2)14-24-21(23)15-33-35(24)19-9-5-4-6-10-19/h4-15,32,37H,3,16-17H2,1-2H3
InChIKeyWNBKWJAHPXPPPM-UHFFFAOYSA-N
MW514.52 g/mol
LogP5.34
Rot. Bonds8

About N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide

N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide (PubChem CID 45269348) has the molecular formula C27H26F4N4O2 and a molecular weight of 514.52 g/mol. Its IUPAC name is N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide.

Molecular Properties

Compound NameN-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide
PubChem CID45269348
Molecular FormulaC27H26F4N4O2
Molecular Weight514.52 g/mol
Exact Mass514.20
IUPAC NameN-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide
SMILESCCN(CC(O)(CNc1cc(C)cc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1F
InChIInChI=1S/C27H26F4N4O2/c1-3-34(25(36)20-11-7-8-12-22(20)28)17-26(37,27(29,30)31)16-32-23-13-18(2)14-24-21(23)15-33-35(24)19-9-5-4-6-10-19/h4-15,32,37H,3,16-17H2,1-2H3
InChIKeyWNBKWJAHPXPPPM-UHFFFAOYSA-N
XLogP5.34
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide?
The IUPAC name of N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide (CID 45269348) is N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide.
What is the SMILES notation for N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide?
The canonical SMILES for N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide is CCN(CC(O)(CNc1cc(C)cc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1F.
What is the InChIKey of N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide?
The InChIKey is WNBKWJAHPXPPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O2/c1-3-34(25(36)20-11-7-8-12-22(20)28)17-26(37,27(29,30)31)16-32-23-13-18(2)14-24-21(23)15-33-35(24)19-9-5-4-6-10-19/h4-15,32,37H,3,16-17H2,1-2H3.
What are the key properties of N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide?
N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide has a molecular weight of 514.52 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide is sourced from PubChem (CID 45269348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).