N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C18H17F3N2O3 — CID 155464532

IUPACN-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC[C@@H]1Oc2cc(C)ccc2[C@H]1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H17F3N2O3/c1-3-12-15(10-5-4-9(2)8-13(10)26-12)23-17(25)11-6-7-14(18(19,20)21)22-16(11)24/h4-8,12,15H,3H2,1-2H3,(H,22,24)(H,23,25)/t12-,15+/m0/s1
InChIKeyYWZNLTDRZBBUOK-SWLSCSKDSA-N
MW366.34 g/mol
LogP3.34
Rot. Bonds3

About N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464532) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464532
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC NameN-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC[C@@H]1Oc2cc(C)ccc2[C@H]1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H17F3N2O3/c1-3-12-15(10-5-4-9(2)8-13(10)26-12)23-17(25)11-6-7-14(18(19,20)21)22-16(11)24/h4-8,12,15H,3H2,1-2H3,(H,22,24)(H,23,25)/t12-,15+/m0/s1
InChIKeyYWZNLTDRZBBUOK-SWLSCSKDSA-N
XLogP3.34
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464532) is N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC[C@@H]1Oc2cc(C)ccc2[C@H]1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is YWZNLTDRZBBUOK-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-3-12-15(10-5-4-9(2)8-13(10)26-12)23-17(25)11-6-7-14(18(19,20)21)22-16(11)24/h4-8,12,15H,3H2,1-2H3,(H,22,24)(H,23,25)/t12-,15+/m0/s1.
What are the key properties of N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 366.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).