N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide

C21H13F6N3O2 — CID 118335377

IUPACN-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cc(C(F)(F)F)ccc12)c1ccoc1
InChIInChI=1S/C21H13F6N3O2/c22-20(23,24)14-3-1-12(2-4-14)10-30-17-9-15(21(25,26)27)5-6-16(17)18(29-30)28-19(31)13-7-8-32-11-13/h1-9,11H,10H2,(H,28,29,31)
InChIKeyDJJFVCNXLPEMEI-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.97
Rot. Bonds4

About N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide

N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide (PubChem CID 118335377) has the molecular formula C21H13F6N3O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide
PubChem CID118335377
Molecular FormulaC21H13F6N3O2
Molecular Weight453.34 g/mol
Exact Mass453.09
IUPAC NameN-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cc(C(F)(F)F)ccc12)c1ccoc1
InChIInChI=1S/C21H13F6N3O2/c22-20(23,24)14-3-1-12(2-4-14)10-30-17-9-15(21(25,26)27)5-6-16(17)18(29-30)28-19(31)13-7-8-32-11-13/h1-9,11H,10H2,(H,28,29,31)
InChIKeyDJJFVCNXLPEMEI-UHFFFAOYSA-N
XLogP5.97
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide?
The IUPAC name of N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide (CID 118335377) is N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide.
What is the SMILES notation for N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide?
The canonical SMILES for N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide is O=C(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cc(C(F)(F)F)ccc12)c1ccoc1.
What is the InChIKey of N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide?
The InChIKey is DJJFVCNXLPEMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N3O2/c22-20(23,24)14-3-1-12(2-4-14)10-30-17-9-15(21(25,26)27)5-6-16(17)18(29-30)28-19(31)13-7-8-32-11-13/h1-9,11H,10H2,(H,28,29,31).
What are the key properties of N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide?
N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide has a molecular weight of 453.34 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide is sourced from PubChem (CID 118335377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).