[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H16F3N3O4 — CID 32738669

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1C
InChIInChI=1S/C19H16F3N3O4/c1-9-15(11(3)26)10(2)23-16(9)18(27)28-8-14-24-17(25-29-14)12-4-6-13(7-5-12)19(20,21)22/h4-7,23H,8H2,1-3H3
InChIKeyVVOMNSIOSHAMLJ-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.26
Rot. Bonds5

About [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 32738669) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID32738669
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1C
InChIInChI=1S/C19H16F3N3O4/c1-9-15(11(3)26)10(2)23-16(9)18(27)28-8-14-24-17(25-29-14)12-4-6-13(7-5-12)19(20,21)22/h4-7,23H,8H2,1-3H3
InChIKeyVVOMNSIOSHAMLJ-UHFFFAOYSA-N
XLogP4.26
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 32738669) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1C.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VVOMNSIOSHAMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-9-15(11(3)26)10(2)23-16(9)18(27)28-8-14-24-17(25-29-14)12-4-6-13(7-5-12)19(20,21)22/h4-7,23H,8H2,1-3H3.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 32738669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).