3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide

C49H76F6N2O2S2 — CID 122210191

IUPAC3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCc1cc(C)c(C2=C(c3sc(CCC(=O)NCCCCCCCCCCCCCC)cc3C)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C49H76F6N2O2S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-56-41(58)31-29-39-35-37(3)45(60-39)43-44(48(52,53)49(54,55)47(43,50)51)46-38(4)36-40(61-46)30-32-42(59)57-34-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3,(H,56,58)(H,57,59)
InChIKeyPZTRSAZVUANZNF-UHFFFAOYSA-N
MW903.28 g/mol
LogP15.76
Rot. Bonds34

About 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide

3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide (PubChem CID 122210191) has the molecular formula C49H76F6N2O2S2 and a molecular weight of 903.28 g/mol. Its IUPAC name is 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide.

Molecular Properties

Compound Name3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide
PubChem CID122210191
Molecular FormulaC49H76F6N2O2S2
Molecular Weight903.28 g/mol
Exact Mass902.53
IUPAC Name3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCc1cc(C)c(C2=C(c3sc(CCC(=O)NCCCCCCCCCCCCCC)cc3C)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C49H76F6N2O2S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-56-41(58)31-29-39-35-37(3)45(60-39)43-44(48(52,53)49(54,55)47(43,50)51)46-38(4)36-40(61-46)30-32-42(59)57-34-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3,(H,56,58)(H,57,59)
InChIKeyPZTRSAZVUANZNF-UHFFFAOYSA-N
XLogP15.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.28
LogP ≤ 515.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide with MolForge

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Related Compounds

ethane;N-heptylhexadecanamide
CID 142440540
ethane;N-octylhexanamide
CID 177149935
ethane;N'-heptyl-N-hexylpentanediamide
CID 154688673
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide?
The IUPAC name of 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide (CID 122210191) is 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide.
What is the SMILES notation for 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide?
The canonical SMILES for 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide is CCCCCCCCCCCCCCNC(=O)CCc1cc(C)c(C2=C(c3sc(CCC(=O)NCCCCCCCCCCCCCC)cc3C)C(F)(F)C(F)(F)C2(F)F)s1.
What is the InChIKey of 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide?
The InChIKey is PZTRSAZVUANZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76F6N2O2S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-56-41(58)31-29-39-35-37(3)45(60-39)43-44(48(52,53)49(54,55)47(43,50)51)46-38(4)36-40(61-46)30-32-42(59)57-34-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3,(H,56,58)(H,57,59).
What are the key properties of 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide?
3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide has a molecular weight of 903.28 g/mol, XLogP of 15.76, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-[3-oxo-3-(tetradecylamino)propyl]thiophen-2-yl]cyclopenten-1-yl]-4-methylthiophen-2-yl]-N-tetradecylpropanamide is sourced from PubChem (CID 122210191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).