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

C19H19F3N2O3 — CID 155464597

IUPACN-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCCC[C@H]1Oc2cc(C)ccc2[C@@H]1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C19H19F3N2O3/c1-3-4-13-16(11-6-5-10(2)9-14(11)27-13)24-18(26)12-7-8-15(19(20,21)22)23-17(12)25/h5-9,13,16H,3-4H2,1-2H3,(H,23,25)(H,24,26)/t13-,16+/m1/s1
InChIKeyXGWHTCKCUFYUJD-CJNGLKHVSA-N
MW380.37 g/mol
LogP3.73
Rot. Bonds4

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

N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464597) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464597
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC NameN-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCCC[C@H]1Oc2cc(C)ccc2[C@@H]1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C19H19F3N2O3/c1-3-4-13-16(11-6-5-10(2)9-14(11)27-13)24-18(26)12-7-8-15(19(20,21)22)23-17(12)25/h5-9,13,16H,3-4H2,1-2H3,(H,23,25)(H,24,26)/t13-,16+/m1/s1
InChIKeyXGWHTCKCUFYUJD-CJNGLKHVSA-N
XLogP3.73
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464597) is N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is CCC[C@H]1Oc2cc(C)ccc2[C@@H]1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is XGWHTCKCUFYUJD-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-3-4-13-16(11-6-5-10(2)9-14(11)27-13)24-18(26)12-7-8-15(19(20,21)22)23-17(12)25/h5-9,13,16H,3-4H2,1-2H3,(H,23,25)(H,24,26)/t13-,16+/m1/s1.
What are the key properties of N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 380.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).