2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide

C28H26ClF3N4O2 — CID 168967958

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H26ClF3N4O2/c1-27(2,3)26(38)33-14-17-10-11-22(29)20(13-17)25(37)35-23-8-5-9-24-21(23)15-34-36(24)16-18-6-4-7-19(12-18)28(30,31)32/h4-13,15H,14,16H2,1-3H3,(H,33,38)(H,35,37)
InChIKeyOCUUINPIQOJSDB-UHFFFAOYSA-N
MW542.99 g/mol
LogP6.67
Rot. Bonds6

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide (PubChem CID 168967958) has the molecular formula C28H26ClF3N4O2 and a molecular weight of 542.99 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
PubChem CID168967958
Molecular FormulaC28H26ClF3N4O2
Molecular Weight542.99 g/mol
Exact Mass542.17
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H26ClF3N4O2/c1-27(2,3)26(38)33-14-17-10-11-22(29)20(13-17)25(37)35-23-8-5-9-24-21(23)15-34-36(24)16-18-6-4-7-19(12-18)28(30,31)32/h4-13,15H,14,16H2,1-3H3,(H,33,38)(H,35,37)
InChIKeyOCUUINPIQOJSDB-UHFFFAOYSA-N
XLogP6.67
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide
CID 168968201
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide
CID 168968291
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(5-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968324
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
CID 168968275
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968152
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168968310
5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968124
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methoxy-3-pyridinyl)indazol-4-yl]benzamide
CID 168968273
2-chloro-N-[1-(6-cyano-3-pyridinyl)indazol-4-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 168968017
1-[(4-fluoro-3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 66917064
5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968091
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide
CID 71678715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide (CID 168967958) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide?
The InChIKey is OCUUINPIQOJSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O2/c1-27(2,3)26(38)33-14-17-10-11-22(29)20(13-17)25(37)35-23-8-5-9-24-21(23)15-34-36(24)16-18-6-4-7-19(12-18)28(30,31)32/h4-13,15H,14,16H2,1-3H3,(H,33,38)(H,35,37).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide has a molecular weight of 542.99 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide is sourced from PubChem (CID 168967958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).