N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide

C43H22F32N2O4 — CID 139769069

IUPACN-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(NC(C)=O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C43H22F32N2O4/c1-17(78)76-27-13-11-23(15-25(27)30(44,45)32(48,49)34(52,53)36(56,57)38(60,61)42(70,71)72)80-21-7-3-19(4-8-21)29(40(64,65)66,41(67,68)69)20-5-9-22(10-6-20)81-24-12-14-28(77-18(2)79)26(16-24)31(46,47)33(50,51)35(54,55)37(58,59)39(62,63)43(73,74)75/h3-16H,1-2H3,(H,76,78)(H,77,79)
InChIKeyKBYLXNZDOIRXLJ-UHFFFAOYSA-N
MW1238.59 g/mol
LogP16.99
Rot. Bonds18

About N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide

N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide (PubChem CID 139769069) has the molecular formula C43H22F32N2O4 and a molecular weight of 1238.59 g/mol. Its IUPAC name is N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide
PubChem CID139769069
Molecular FormulaC43H22F32N2O4
Molecular Weight1238.59 g/mol
Exact Mass1238.11
IUPAC NameN-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(NC(C)=O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C43H22F32N2O4/c1-17(78)76-27-13-11-23(15-25(27)30(44,45)32(48,49)34(52,53)36(56,57)38(60,61)42(70,71)72)80-21-7-3-19(4-8-21)29(40(64,65)66,41(67,68)69)20-5-9-22(10-6-20)81-24-12-14-28(77-18(2)79)26(16-24)31(46,47)33(50,51)35(54,55)37(58,59)39(62,63)43(73,74)75/h3-16H,1-2H3,(H,76,78)(H,77,79)
InChIKeyKBYLXNZDOIRXLJ-UHFFFAOYSA-N
XLogP16.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.59
LogP ≤ 516.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide?
The IUPAC name of N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide (CID 139769069) is N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide?
The canonical SMILES for N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide is CC(=O)Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(NC(C)=O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide?
The InChIKey is KBYLXNZDOIRXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H22F32N2O4/c1-17(78)76-27-13-11-23(15-25(27)30(44,45)32(48,49)34(52,53)36(56,57)38(60,61)42(70,71)72)80-21-7-3-19(4-8-21)29(40(64,65)66,41(67,68)69)20-5-9-22(10-6-20)81-24-12-14-28(77-18(2)79)26(16-24)31(46,47)33(50,51)35(54,55)37(58,59)39(62,63)43(73,74)75/h3-16H,1-2H3,(H,76,78)(H,77,79).
What are the key properties of N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide?
N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide has a molecular weight of 1238.59 g/mol, XLogP of 16.99, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide is sourced from PubChem (CID 139769069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).