N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C21H16ClF3N4O2 — CID 118463418

IUPACN-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c12
InChIInChI=1S/C21H16ClF3N4O2/c1-11-17(12(2)31-28-11)20(30)26-19-18-15(22)4-3-5-16(18)29(27-19)10-13-6-8-14(9-7-13)21(23,24)25/h3-9H,10H2,1-2H3,(H,26,27,30)
InChIKeyBJCPTIFSTYFQJC-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.61
Rot. Bonds4

About N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 118463418) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID118463418
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC NameN-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c12
InChIInChI=1S/C21H16ClF3N4O2/c1-11-17(12(2)31-28-11)20(30)26-19-18-15(22)4-3-5-16(18)29(27-19)10-13-6-8-14(9-7-13)21(23,24)25/h3-9H,10H2,1-2H3,(H,26,27,30)
InChIKeyBJCPTIFSTYFQJC-UHFFFAOYSA-N
XLogP5.61
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-5-methyl-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-4-carboxamide
CID 3241026
5-methyl-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-3-carboxamide
CID 172435073
N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118335328
N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118335369
N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118335374
3-methyl-N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-4-carboxamide
CID 118335376
3-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-4-carboxamide
CID 118335403
N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118335486
3-methyl-N-[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-4-carboxamide
CID 118335498
3-methyl-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-4-carboxamide
CID 118335578
3-methyl-N-[7-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-4-carboxamide
CID 118453546
N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118453551

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 118463418) is N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c12.
What is the InChIKey of N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is BJCPTIFSTYFQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2/c1-11-17(12(2)31-28-11)20(30)26-19-18-15(22)4-3-5-16(18)29(27-19)10-13-6-8-14(9-7-13)21(23,24)25/h3-9H,10H2,1-2H3,(H,26,27,30).
What are the key properties of N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 448.83 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 118463418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).