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

C24H37FN2O5S — CID 85116457

IUPAC4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CCCc3ccc(F)cc3)CN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C24H37FN2O5S/c1-13(2)18(22-20(29)19(28)21(30)24(32-22)33-3)27-23(31)17-11-15(12-26-17)6-4-5-14-7-9-16(25)10-8-14/h7-10,13,15,17-22,24,26,28-30H,4-6,11-12H2,1-3H3,(H,27,31)
InChIKeyZFMDDZDIMRAHCT-UHFFFAOYSA-N
MW484.63 g/mol
LogP1.44
Rot. Bonds9

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

4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 85116457) has the molecular formula C24H37FN2O5S and a molecular weight of 484.63 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID85116457
Molecular FormulaC24H37FN2O5S
Molecular Weight484.63 g/mol
Exact Mass484.24
IUPAC Name4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CCCc3ccc(F)cc3)CN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C24H37FN2O5S/c1-13(2)18(22-20(29)19(28)21(30)24(32-22)33-3)27-23(31)17-11-15(12-26-17)6-4-5-14-7-9-16(25)10-8-14/h7-10,13,15,17-22,24,26,28-30H,4-6,11-12H2,1-3H3,(H,27,31)
InChIKeyZFMDDZDIMRAHCT-UHFFFAOYSA-N
XLogP1.44
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (CID 85116457) is 4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(CCCc3ccc(F)cc3)CN2)C(C)C)C(O)C(O)C1O.
What is the InChIKey of 4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is ZFMDDZDIMRAHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN2O5S/c1-13(2)18(22-20(29)19(28)21(30)24(32-22)33-3)27-23(31)17-11-15(12-26-17)6-4-5-14-7-9-16(25)10-8-14/h7-10,13,15,17-22,24,26,28-30H,4-6,11-12H2,1-3H3,(H,27,31).
What are the key properties of 4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 85116457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).