4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide

C18H30F2N2O5S — CID 11487081

IUPAC4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CC=C(F)F)CN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C18H30F2N2O5S/c1-8(2)12(16-14(24)13(23)15(25)18(27-16)28-3)22-17(26)10-6-9(7-21-10)4-5-11(19)20/h5,8-10,12-16,18,21,23-25H,4,6-7H2,1-3H3,(H,22,26)
InChIKeyFODCKRISDKAXNE-UHFFFAOYSA-N
MW424.51 g/mol
LogP0.45
Rot. Bonds7

About 4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide

4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 11487081) has the molecular formula C18H30F2N2O5S and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID11487081
Molecular FormulaC18H30F2N2O5S
Molecular Weight424.51 g/mol
Exact Mass424.18
IUPAC Name4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CC=C(F)F)CN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C18H30F2N2O5S/c1-8(2)12(16-14(24)13(23)15(25)18(27-16)28-3)22-17(26)10-6-9(7-21-10)4-5-11(19)20/h5,8-10,12-16,18,21,23-25H,4,6-7H2,1-3H3,(H,22,26)
InChIKeyFODCKRISDKAXNE-UHFFFAOYSA-N
XLogP0.45
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (CID 11487081) is 4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(CC=C(F)F)CN2)C(C)C)C(O)C(O)C1O.
What is the InChIKey of 4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is FODCKRISDKAXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2N2O5S/c1-8(2)12(16-14(24)13(23)15(25)18(27-16)28-3)22-17(26)10-6-9(7-21-10)4-5-11(19)20/h5,8-10,12-16,18,21,23-25H,4,6-7H2,1-3H3,(H,22,26).
What are the key properties of 4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 0.45, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoroprop-2-enyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11487081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).