3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide

C20H17F3N4O3 — CID 164610630

IUPAC3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]cc(-c3noc4cc(C(F)(F)F)ccc34)c2C)no1
InChIInChI=1S/C20H17F3N4O3/c1-9-6-15(26-29-9)11(3)25-19(28)17-10(2)14(8-24-17)18-13-5-4-12(20(21,22)23)7-16(13)30-27-18/h4-8,11,24H,1-3H3,(H,25,28)
InChIKeyFKQSAIFWRDBKKK-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.94
Rot. Bonds4

About 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide

3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 164610630) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID164610630
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]cc(-c3noc4cc(C(F)(F)F)ccc34)c2C)no1
InChIInChI=1S/C20H17F3N4O3/c1-9-6-15(26-29-9)11(3)25-19(28)17-10(2)14(8-24-17)18-13-5-4-12(20(21,22)23)7-16(13)30-27-18/h4-8,11,24H,1-3H3,(H,25,28)
InChIKeyFKQSAIFWRDBKKK-UHFFFAOYSA-N
XLogP4.94
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide (CID 164610630) is 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide is Cc1cc(C(C)NC(=O)c2[nH]cc(-c3noc4cc(C(F)(F)F)ccc34)c2C)no1.
What is the InChIKey of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is FKQSAIFWRDBKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-9-6-15(26-29-9)11(3)25-19(28)17-10(2)14(8-24-17)18-13-5-4-12(20(21,22)23)7-16(13)30-27-18/h4-8,11,24H,1-3H3,(H,25,28).
What are the key properties of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide?
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164610630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).