N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide

C39H53F2N3O2S — CID 10078142

IUPACN-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide
SMILESO=C(CCCCCCCCCCS)Nc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C39H53F2N3O2S/c40-35-18-14-33(15-19-35)39(34-16-20-36(41)21-17-34)46-30-29-44-27-25-43(26-28-44)24-9-10-32-12-22-37(23-13-32)42-38(45)11-7-5-3-1-2-4-6-8-31-47/h12-23,39,47H,1-11,24-31H2,(H,42,45)
InChIKeyKAEBWRHYUAKLED-UHFFFAOYSA-N
MW665.94 g/mol
LogP8.70
Rot. Bonds21

About N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide

N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide (PubChem CID 10078142) has the molecular formula C39H53F2N3O2S and a molecular weight of 665.94 g/mol. Its IUPAC name is N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide.

Molecular Properties

Compound NameN-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide
PubChem CID10078142
Molecular FormulaC39H53F2N3O2S
Molecular Weight665.94 g/mol
Exact Mass665.38
IUPAC NameN-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide
SMILESO=C(CCCCCCCCCCS)Nc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C39H53F2N3O2S/c40-35-18-14-33(15-19-35)39(34-16-20-36(41)21-17-34)46-30-29-44-27-25-43(26-28-44)24-9-10-32-12-22-37(23-13-32)42-38(45)11-7-5-3-1-2-4-6-8-31-47/h12-23,39,47H,1-11,24-31H2,(H,42,45)
InChIKeyKAEBWRHYUAKLED-UHFFFAOYSA-N
XLogP8.70
TPSA44.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.94
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide?
The IUPAC name of N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide (CID 10078142) is N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide.
What is the SMILES notation for N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide?
The canonical SMILES for N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide is O=C(CCCCCCCCCCS)Nc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide?
The InChIKey is KAEBWRHYUAKLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53F2N3O2S/c40-35-18-14-33(15-19-35)39(34-16-20-36(41)21-17-34)46-30-29-44-27-25-43(26-28-44)24-9-10-32-12-22-37(23-13-32)42-38(45)11-7-5-3-1-2-4-6-8-31-47/h12-23,39,47H,1-11,24-31H2,(H,42,45).
What are the key properties of N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide?
N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide has a molecular weight of 665.94 g/mol, XLogP of 8.70, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenyl]-11-sulfanylundecanamide is sourced from PubChem (CID 10078142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).