N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide

C20H12F5N3O2 — CID 162444688

IUPACN-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cc(Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C20H12F5N3O2/c21-14-7-13-16(8-15(14)22)26-9-17(13)27-19(29)18-6-12(28-30-18)5-10-1-3-11(4-2-10)20(23,24)25/h1-4,6-9,26H,5H2,(H,27,29)
InChIKeyYRFBNQGSFNUUIT-UHFFFAOYSA-N
MW421.33 g/mol
LogP5.30
Rot. Bonds4

About N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide

N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 162444688) has the molecular formula C20H12F5N3O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID162444688
Molecular FormulaC20H12F5N3O2
Molecular Weight421.33 g/mol
Exact Mass421.08
IUPAC NameN-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cc(Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C20H12F5N3O2/c21-14-7-13-16(8-15(14)22)26-9-17(13)27-19(29)18-6-12(28-30-18)5-10-1-3-11(4-2-10)20(23,24)25/h1-4,6-9,26H,5H2,(H,27,29)
InChIKeyYRFBNQGSFNUUIT-UHFFFAOYSA-N
XLogP5.30
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide (CID 162444688) is N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide is O=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cc(Cc2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is YRFBNQGSFNUUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N3O2/c21-14-7-13-16(8-15(14)22)26-9-17(13)27-19(29)18-6-12(28-30-18)5-10-1-3-11(4-2-10)20(23,24)25/h1-4,6-9,26H,5H2,(H,27,29).
What are the key properties of N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide?
N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 421.33 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-difluoro-1H-indol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 162444688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).