N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

C21H21F3N2O2 — CID 59138742

IUPACN-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCCC1Cc2ncc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)cc2CO1
InChIInChI=1S/C21H21F3N2O2/c1-3-17-10-19-15(12-28-17)9-16(11-25-19)26-20(27)18-5-4-14(8-13(18)2)6-7-21(22,23)24/h4-9,11,17H,3,10,12H2,1-2H3,(H,26,27)/b7-6+
InChIKeyTTWNPBBBBLGDQA-VOTSOKGWSA-N
MW390.41 g/mol
LogP5.07
Rot. Bonds4

About N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (PubChem CID 59138742) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
PubChem CID59138742
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCCC1Cc2ncc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)cc2CO1
InChIInChI=1S/C21H21F3N2O2/c1-3-17-10-19-15(12-28-17)9-16(11-25-19)26-20(27)18-5-4-14(8-13(18)2)6-7-21(22,23)24/h4-9,11,17H,3,10,12H2,1-2H3,(H,26,27)/b7-6+
InChIKeyTTWNPBBBBLGDQA-VOTSOKGWSA-N
XLogP5.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The IUPAC name of N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (CID 59138742) is N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.
What is the SMILES notation for N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The canonical SMILES for N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is CCC1Cc2ncc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)cc2CO1.
What is the InChIKey of N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The InChIKey is TTWNPBBBBLGDQA-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-3-17-10-19-15(12-28-17)9-16(11-25-19)26-20(27)18-5-4-14(8-13(18)2)6-7-21(22,23)24/h4-9,11,17H,3,10,12H2,1-2H3,(H,26,27)/b7-6+.
What are the key properties of N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide has a molecular weight of 390.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-ethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is sourced from PubChem (CID 59138742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).