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

C19H34F2N2O5S — CID 85115946

IUPAC4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CCC(C)(F)F)CN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C19H34F2N2O5S/c1-9(2)12(16-14(25)13(24)15(26)18(28-16)29-4)23-17(27)11-7-10(8-22-11)5-6-19(3,20)21/h9-16,18,22,24-26H,5-8H2,1-4H3,(H,23,27)
InChIKeyVOXSGVFWNUSDNQ-UHFFFAOYSA-N
MW440.55 g/mol
LogP0.71
Rot. Bonds8

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

4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 85115946) has the molecular formula C19H34F2N2O5S and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID85115946
Molecular FormulaC19H34F2N2O5S
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CCC(C)(F)F)CN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C19H34F2N2O5S/c1-9(2)12(16-14(25)13(24)15(26)18(28-16)29-4)23-17(27)11-7-10(8-22-11)5-6-19(3,20)21/h9-16,18,22,24-26H,5-8H2,1-4H3,(H,23,27)
InChIKeyVOXSGVFWNUSDNQ-UHFFFAOYSA-N
XLogP0.71
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (CID 85115946) is 4-(3,3-difluorobutyl)-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-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(CCC(C)(F)F)CN2)C(C)C)C(O)C(O)C1O.
What is the InChIKey of 4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is VOXSGVFWNUSDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F2N2O5S/c1-9(2)12(16-14(25)13(24)15(26)18(28-16)29-4)23-17(27)11-7-10(8-22-11)5-6-19(3,20)21/h9-16,18,22,24-26H,5-8H2,1-4H3,(H,23,27).
What are the key properties of 4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 0.71, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 85115946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).