(3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one

C24H31F6NOS — CID 143964278

IUPAC(3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one
SMILESC=C(/C=C\C=C/C)C(F)F.CF.CN1CC(C(C)(C)Sc2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C15H18F3NOS.C8H10F2.CH3F/c1-14(2,11-8-13(20)19(3)9-11)21-12-6-4-5-10(7-12)15(16,17)18;1-3-4-5-6-7(2)8(9)10;1-2/h4-7,11H,8-9H2,1-3H3;3-6,8H,2H2,1H3;1H3/b;4-3-,6-5-;
InChIKeyXQVTUQKGWHENOD-SAXVSKPSSA-N
MW495.57 g/mol
LogP7.58
Rot. Bonds6

About (3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one

(3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one (PubChem CID 143964278) has the molecular formula C24H31F6NOS and a molecular weight of 495.57 g/mol. Its IUPAC name is (3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one
PubChem CID143964278
Molecular FormulaC24H31F6NOS
Molecular Weight495.57 g/mol
Exact Mass495.20
IUPAC Name(3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one
SMILESC=C(/C=C\C=C/C)C(F)F.CF.CN1CC(C(C)(C)Sc2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C15H18F3NOS.C8H10F2.CH3F/c1-14(2,11-8-13(20)19(3)9-11)21-12-6-4-5-10(7-12)15(16,17)18;1-3-4-5-6-7(2)8(9)10;1-2/h4-7,11H,8-9H2,1-3H3;3-6,8H,2H2,1H3;1H3/b;4-3-,6-5-;
InChIKeyXQVTUQKGWHENOD-SAXVSKPSSA-N
XLogP7.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one?
The IUPAC name of (3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one (CID 143964278) is (3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one?
The canonical SMILES for (3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one is C=C(/C=C\C=C/C)C(F)F.CF.CN1CC(C(C)(C)Sc2cccc(C(F)(F)F)c2)CC1=O.
What is the InChIKey of (3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one?
The InChIKey is XQVTUQKGWHENOD-SAXVSKPSSA-N. The full InChI is InChI=1S/C15H18F3NOS.C8H10F2.CH3F/c1-14(2,11-8-13(20)19(3)9-11)21-12-6-4-5-10(7-12)15(16,17)18;1-3-4-5-6-7(2)8(9)10;1-2/h4-7,11H,8-9H2,1-3H3;3-6,8H,2H2,1H3;1H3/b;4-3-,6-5-;.
What are the key properties of (3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one?
(3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one has a molecular weight of 495.57 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 143964278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).