N-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide

C28H28F4N4O2 — CID 45271025

IUPACN-ethyl-2,6-dimethyl-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)c1c(C)cccc1C
InChIInChI=1S/C28H28F4N4O2/c1-4-35(26(37)25-18(2)7-5-8-19(25)3)17-27(38,28(30,31)32)16-33-23-9-6-10-24-22(23)15-34-36(24)21-13-11-20(29)12-14-21/h5-15,33,38H,4,16-17H2,1-3H3
InChIKeyIXLRTWFVVGBRCY-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.65
Rot. Bonds8

About N-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide

N-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide (PubChem CID 45271025) has the molecular formula C28H28F4N4O2 and a molecular weight of 528.55 g/mol. Its IUPAC name is N-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound NameN-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
PubChem CID45271025
Molecular FormulaC28H28F4N4O2
Molecular Weight528.55 g/mol
Exact Mass528.21
IUPAC NameN-ethyl-2,6-dimethyl-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)c1c(C)cccc1C
InChIInChI=1S/C28H28F4N4O2/c1-4-35(26(37)25-18(2)7-5-8-19(25)3)17-27(38,28(30,31)32)16-33-23-9-6-10-24-22(23)15-34-36(24)21-13-11-20(29)12-14-21/h5-15,33,38H,4,16-17H2,1-3H3
InChIKeyIXLRTWFVVGBRCY-UHFFFAOYSA-N
XLogP5.65
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The IUPAC name of N-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide (CID 45271025) is N-ethyl-2,6-dimethyl-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-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The canonical SMILES for N-ethyl-2,6-dimethyl-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)c1c(C)cccc1C.
What is the InChIKey of N-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The InChIKey is IXLRTWFVVGBRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N4O2/c1-4-35(26(37)25-18(2)7-5-8-19(25)3)17-27(38,28(30,31)32)16-33-23-9-6-10-24-22(23)15-34-36(24)21-13-11-20(29)12-14-21/h5-15,33,38H,4,16-17H2,1-3H3.
What are the key properties of N-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
N-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide has a molecular weight of 528.55 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 45271025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).