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

C28H25Cl2F3N4O3 — CID 168968204

IUPAC2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
SMILESCc1cc(OC(F)(F)F)ccc1-n1ncc2c(NC(=O)c3cccc(C(Cl)NC(=O)C(C)(C)C)c3Cl)cccc21
InChIInChI=1S/C28H25Cl2F3N4O3/c1-15-13-16(40-28(31,32)33)11-12-21(15)37-22-10-6-9-20(19(22)14-34-37)35-25(38)18-8-5-7-17(23(18)29)24(30)36-26(39)27(2,3)4/h5-14,24H,1-4H3,(H,35,38)(H,36,39)
InChIKeyFRJUTXLYAIIRDR-UHFFFAOYSA-N
MW593.43 g/mol
LogP7.54
Rot. Bonds6

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

2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide (PubChem CID 168968204) has the molecular formula C28H25Cl2F3N4O3 and a molecular weight of 593.43 g/mol. Its IUPAC name is 2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
PubChem CID168968204
Molecular FormulaC28H25Cl2F3N4O3
Molecular Weight593.43 g/mol
Exact Mass592.13
IUPAC Name2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
SMILESCc1cc(OC(F)(F)F)ccc1-n1ncc2c(NC(=O)c3cccc(C(Cl)NC(=O)C(C)(C)C)c3Cl)cccc21
InChIInChI=1S/C28H25Cl2F3N4O3/c1-15-13-16(40-28(31,32)33)11-12-21(15)37-22-10-6-9-20(19(22)14-34-37)35-25(38)18-8-5-7-17(23(18)29)24(30)36-26(39)27(2,3)4/h5-14,24H,1-4H3,(H,35,38)(H,36,39)
InChIKeyFRJUTXLYAIIRDR-UHFFFAOYSA-N
XLogP7.54
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.43
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168968310
2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168967998
tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
CID 168967980
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
5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]-2-(trifluoromethyl)benzamide
CID 168968151
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide
CID 168968036
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
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
CID 168967958
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate
CID 140624959
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide
CID 168968201

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The IUPAC name of 2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide (CID 168968204) is 2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide is Cc1cc(OC(F)(F)F)ccc1-n1ncc2c(NC(=O)c3cccc(C(Cl)NC(=O)C(C)(C)C)c3Cl)cccc21.
What is the InChIKey of 2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The InChIKey is FRJUTXLYAIIRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F3N4O3/c1-15-13-16(40-28(31,32)33)11-12-21(15)37-22-10-6-9-20(19(22)14-34-37)35-25(38)18-8-5-7-17(23(18)29)24(30)36-26(39)27(2,3)4/h5-14,24H,1-4H3,(H,35,38)(H,36,39).
What are the key properties of 2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide has a molecular weight of 593.43 g/mol, XLogP of 7.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide is sourced from PubChem (CID 168968204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).