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

C20H21F3N4O2 — CID 164611074

IUPAC3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]cc(C(C)c3ccc(C(F)(F)F)nc3)c2C)no1
InChIInChI=1S/C20H21F3N4O2/c1-10-7-16(27-29-10)13(4)26-19(28)18-12(3)15(9-25-18)11(2)14-5-6-17(24-8-14)20(21,22)23/h5-9,11,13,25H,1-4H3,(H,26,28)
InChIKeyBQXALMHYWIYSNP-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.68
Rot. Bonds5

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

3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 164611074) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID164611074
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]cc(C(C)c3ccc(C(F)(F)F)nc3)c2C)no1
InChIInChI=1S/C20H21F3N4O2/c1-10-7-16(27-29-10)13(4)26-19(28)18-12(3)15(9-25-18)11(2)14-5-6-17(24-8-14)20(21,22)23/h5-9,11,13,25H,1-4H3,(H,26,28)
InChIKeyBQXALMHYWIYSNP-UHFFFAOYSA-N
XLogP4.68
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide (CID 164611074) is 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide is Cc1cc(C(C)NC(=O)c2[nH]cc(C(C)c3ccc(C(F)(F)F)nc3)c2C)no1.
What is the InChIKey of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is BQXALMHYWIYSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-10-7-16(27-29-10)13(4)26-19(28)18-12(3)15(9-25-18)11(2)14-5-6-17(24-8-14)20(21,22)23/h5-9,11,13,25H,1-4H3,(H,26,28).
What are the key properties of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide?
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 406.41 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164611074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).