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

C20H21F3N4O2 — CID 164617723

IUPAC3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]c(C)c(Cc3ccc(C(F)(F)F)nc3)c2C)no1
InChIInChI=1S/C20H21F3N4O2/c1-10-7-16(27-29-10)13(4)26-19(28)18-11(2)15(12(3)25-18)8-14-5-6-17(24-9-14)20(21,22)23/h5-7,9,13,25H,8H2,1-4H3,(H,26,28)
InChIKeyPKZNOAKBOFDOOY-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.42
Rot. Bonds5

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

3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 164617723) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID164617723
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]c(C)c(Cc3ccc(C(F)(F)F)nc3)c2C)no1
InChIInChI=1S/C20H21F3N4O2/c1-10-7-16(27-29-10)13(4)26-19(28)18-11(2)15(12(3)25-18)8-14-5-6-17(24-9-14)20(21,22)23/h5-7,9,13,25H,8H2,1-4H3,(H,26,28)
InChIKeyPKZNOAKBOFDOOY-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (CID 164617723) is 3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is Cc1cc(C(C)NC(=O)c2[nH]c(C)c(Cc3ccc(C(F)(F)F)nc3)c2C)no1.
What is the InChIKey of 3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PKZNOAKBOFDOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-10-7-16(27-29-10)13(4)26-19(28)18-11(2)15(12(3)25-18)8-14-5-6-17(24-9-14)20(21,22)23/h5-7,9,13,25H,8H2,1-4H3,(H,26,28).
What are the key properties of 3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 406.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164617723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).