N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide

C21H16F4N4O2 — CID 118466767

IUPACN-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)Nc1nn(Cc2ccc(CF)cc2)c2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H16F4N4O2/c1-12-16(11-31-28-12)20(30)26-19-15-3-2-4-17(21(23,24)25)18(15)29(27-19)10-14-7-5-13(9-22)6-8-14/h2-8,11H,9-10H2,1H3,(H,26,27,30)
InChIKeyBXKLPKNXDCXDDK-UHFFFAOYSA-N
MW432.38 g/mol
LogP5.12
Rot. Bonds5

About N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide

N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 118466767) has the molecular formula C21H16F4N4O2 and a molecular weight of 432.38 g/mol. Its IUPAC name is N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID118466767
Molecular FormulaC21H16F4N4O2
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC NameN-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)Nc1nn(Cc2ccc(CF)cc2)c2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H16F4N4O2/c1-12-16(11-31-28-12)20(30)26-19-15-3-2-4-17(21(23,24)25)18(15)29(27-19)10-14-7-5-13(9-22)6-8-14/h2-8,11H,9-10H2,1H3,(H,26,27,30)
InChIKeyBXKLPKNXDCXDDK-UHFFFAOYSA-N
XLogP5.12
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide (CID 118466767) is N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)Nc1nn(Cc2ccc(CF)cc2)c2c(C(F)(F)F)cccc12.
What is the InChIKey of N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is BXKLPKNXDCXDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2/c1-12-16(11-31-28-12)20(30)26-19-15-3-2-4-17(21(23,24)25)18(15)29(27-19)10-14-7-5-13(9-22)6-8-14/h2-8,11H,9-10H2,1H3,(H,26,27,30).
What are the key properties of N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 432.38 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(fluoromethyl)phenyl]methyl]-7-(trifluoromethyl)indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 118466767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).