5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide

C21H26F3N3O3S — CID 86765027

IUPAC5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C21H26F3N3O3S/c1-4-27(14-5-7-30-8-6-14)20-13(3)16(11-31-20)18(28)25-10-15-17(21(22,23)24)9-12(2)26-19(15)29/h9,11,14H,4-8,10H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyQSOIBYJLZBCBBB-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.01
Rot. Bonds6

About 5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide

5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide (PubChem CID 86765027) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
PubChem CID86765027
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C21H26F3N3O3S/c1-4-27(14-5-7-30-8-6-14)20-13(3)16(11-31-20)18(28)25-10-15-17(21(22,23)24)9-12(2)26-19(15)29/h9,11,14H,4-8,10H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyQSOIBYJLZBCBBB-UHFFFAOYSA-N
XLogP4.01
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide (CID 86765027) is 5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide is CCN(c1scc(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of 5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide?
The InChIKey is QSOIBYJLZBCBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S/c1-4-27(14-5-7-30-8-6-14)20-13(3)16(11-31-20)18(28)25-10-15-17(21(22,23)24)9-12(2)26-19(15)29/h9,11,14H,4-8,10H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide?
5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide has a molecular weight of 457.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 86765027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).