2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide

C23H30F4N2O2 — CID 146576862

IUPAC2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide
SMILESC=C(OC[C@H](C)N(CC)C(=O)c1cccc(C)c1N(C)C)/C(F)=C\C(=C/C)C(F)(F)F
InChIInChI=1S/C23H30F4N2O2/c1-8-18(23(25,26)27)13-20(24)17(5)31-14-16(4)29(9-2)22(30)19-12-10-11-15(3)21(19)28(6)7/h8,10-13,16H,5,9,14H2,1-4,6-7H3/b18-8+,20-13+/t16-/m0/s1
InChIKeyANBGUPRFOOFOAM-GVLRKXPRSA-N
MW442.50 g/mol
LogP5.80
Rot. Bonds9

About 2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide

2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide (PubChem CID 146576862) has the molecular formula C23H30F4N2O2 and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide
PubChem CID146576862
Molecular FormulaC23H30F4N2O2
Molecular Weight442.50 g/mol
Exact Mass442.22
IUPAC Name2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide
SMILESC=C(OC[C@H](C)N(CC)C(=O)c1cccc(C)c1N(C)C)/C(F)=C\C(=C/C)C(F)(F)F
InChIInChI=1S/C23H30F4N2O2/c1-8-18(23(25,26)27)13-20(24)17(5)31-14-16(4)29(9-2)22(30)19-12-10-11-15(3)21(19)28(6)7/h8,10-13,16H,5,9,14H2,1-4,6-7H3/b18-8+,20-13+/t16-/m0/s1
InChIKeyANBGUPRFOOFOAM-GVLRKXPRSA-N
XLogP5.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide?
The IUPAC name of 2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide (CID 146576862) is 2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide?
The canonical SMILES for 2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide is C=C(OC[C@H](C)N(CC)C(=O)c1cccc(C)c1N(C)C)/C(F)=C\C(=C/C)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide?
The InChIKey is ANBGUPRFOOFOAM-GVLRKXPRSA-N. The full InChI is InChI=1S/C23H30F4N2O2/c1-8-18(23(25,26)27)13-20(24)17(5)31-14-16(4)29(9-2)22(30)19-12-10-11-15(3)21(19)28(6)7/h8,10-13,16H,5,9,14H2,1-4,6-7H3/b18-8+,20-13+/t16-/m0/s1.
What are the key properties of 2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide?
2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide has a molecular weight of 442.50 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-ethyl-N-[(2S)-1-[(3E,5E)-3-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 146576862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).