N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide

C27H26F4N4O2 — CID 24937934

IUPACN-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
SMILESCCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1C
InChIInChI=1S/C27H26F4N4O2/c1-3-34(25(36)21-8-5-4-7-18(21)2)17-26(37,27(29,30)31)16-32-23-9-6-10-24-22(23)15-33-35(24)20-13-11-19(28)12-14-20/h4-15,32,37H,3,16-17H2,1-2H3
InChIKeyIQRZXFRDBFTOHH-UHFFFAOYSA-N
MW514.52 g/mol
LogP5.34
Rot. Bonds8

About N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide

N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide (PubChem CID 24937934) has the molecular formula C27H26F4N4O2 and a molecular weight of 514.52 g/mol. Its IUPAC name is N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
PubChem CID24937934
Molecular FormulaC27H26F4N4O2
Molecular Weight514.52 g/mol
Exact Mass514.20
IUPAC NameN-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
SMILESCCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1C
InChIInChI=1S/C27H26F4N4O2/c1-3-34(25(36)21-8-5-4-7-18(21)2)17-26(37,27(29,30)31)16-32-23-9-6-10-24-22(23)15-33-35(24)20-13-11-19(28)12-14-20/h4-15,32,37H,3,16-17H2,1-2H3
InChIKeyIQRZXFRDBFTOHH-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-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The IUPAC name of N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide (CID 24937934) is N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide.
What is the SMILES notation for N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The canonical SMILES for N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide is CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1C.
What is the InChIKey of N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The InChIKey is IQRZXFRDBFTOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O2/c1-3-34(25(36)21-8-5-4-7-18(21)2)17-26(37,27(29,30)31)16-32-23-9-6-10-24-22(23)15-33-35(24)20-13-11-19(28)12-14-20/h4-15,32,37H,3,16-17H2,1-2H3.
What are the key properties of N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
N-ethyl-2-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]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-methyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 24937934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).