N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide

C21H17F6N3O3S — CID 129146733

IUPACN-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide
SMILESC=C(C#N)/C=C\C(=C(/C)OCC(C)(C#N)NC(=O)c1ccc([S@@](=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C21H17F6N3O3S/c1-13(10-28)4-9-17(20(22,23)24)14(2)33-12-19(3,11-29)30-18(31)15-5-7-16(8-6-15)34(32)21(25,26)27/h4-9H,1,12H2,2-3H3,(H,30,31)/b9-4-,17-14-/t19?,34-/m1/s1
InChIKeyKAGAMQJCFXCUBB-ZLVBUETASA-N
MW505.44 g/mol
LogP4.81
Rot. Bonds8

About N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide

N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide (PubChem CID 129146733) has the molecular formula C21H17F6N3O3S and a molecular weight of 505.44 g/mol. Its IUPAC name is N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide
PubChem CID129146733
Molecular FormulaC21H17F6N3O3S
Molecular Weight505.44 g/mol
Exact Mass505.09
IUPAC NameN-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide
SMILESC=C(C#N)/C=C\C(=C(/C)OCC(C)(C#N)NC(=O)c1ccc([S@@](=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C21H17F6N3O3S/c1-13(10-28)4-9-17(20(22,23)24)14(2)33-12-19(3,11-29)30-18(31)15-5-7-16(8-6-15)34(32)21(25,26)27/h4-9H,1,12H2,2-3H3,(H,30,31)/b9-4-,17-14-/t19?,34-/m1/s1
InChIKeyKAGAMQJCFXCUBB-ZLVBUETASA-N
XLogP4.81
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide?
The IUPAC name of N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide (CID 129146733) is N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide.
What is the SMILES notation for N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide?
The canonical SMILES for N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide is C=C(C#N)/C=C\C(=C(/C)OCC(C)(C#N)NC(=O)c1ccc([S@@](=O)C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide?
The InChIKey is KAGAMQJCFXCUBB-ZLVBUETASA-N. The full InChI is InChI=1S/C21H17F6N3O3S/c1-13(10-28)4-9-17(20(22,23)24)14(2)33-12-19(3,11-29)30-18(31)15-5-7-16(8-6-15)34(32)21(25,26)27/h4-9H,1,12H2,2-3H3,(H,30,31)/b9-4-,17-14-/t19?,34-/m1/s1.
What are the key properties of N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide?
N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide has a molecular weight of 505.44 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide is sourced from PubChem (CID 129146733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).