2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine

C34H39F17N2O4 — CID 139902879

IUPAC2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine
SMILESCCCCCCCC[C@H](F)COc1ccnc(-c2ccc(CCCC[C@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)n1
InChIInChI=1S/C34H39F17N2O4/c1-2-3-4-5-6-7-11-25(36)20-55-26-17-18-52-27(53-26)23-15-13-22(14-16-23)10-8-9-12-24(35)19-54-21-28(37,38)56-33(48,49)34(50,51)57-32(46,47)30(41,42)29(39,40)31(43,44)45/h13-18,24-25H,2-12,19-21H2,1H3/t24-,25-/m0/s1
InChIKeyWGWYUOCXRVCAJV-DQEYMECFSA-N
MW862.66 g/mol
LogP11.92
Rot. Bonds27

About 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine

2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine (PubChem CID 139902879) has the molecular formula C34H39F17N2O4 and a molecular weight of 862.66 g/mol. Its IUPAC name is 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine.

Molecular Properties

Compound Name2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine
PubChem CID139902879
Molecular FormulaC34H39F17N2O4
Molecular Weight862.66 g/mol
Exact Mass862.26
IUPAC Name2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine
SMILESCCCCCCCC[C@H](F)COc1ccnc(-c2ccc(CCCC[C@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)n1
InChIInChI=1S/C34H39F17N2O4/c1-2-3-4-5-6-7-11-25(36)20-55-26-17-18-52-27(53-26)23-15-13-22(14-16-23)10-8-9-12-24(35)19-54-21-28(37,38)56-33(48,49)34(50,51)57-32(46,47)30(41,42)29(39,40)31(43,44)45/h13-18,24-25H,2-12,19-21H2,1H3/t24-,25-/m0/s1
InChIKeyWGWYUOCXRVCAJV-DQEYMECFSA-N
XLogP11.92
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.66
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine?
The IUPAC name of 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine (CID 139902879) is 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine.
What is the SMILES notation for 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine?
The canonical SMILES for 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine is CCCCCCCC[C@H](F)COc1ccnc(-c2ccc(CCCC[C@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine?
The InChIKey is WGWYUOCXRVCAJV-DQEYMECFSA-N. The full InChI is InChI=1S/C34H39F17N2O4/c1-2-3-4-5-6-7-11-25(36)20-55-26-17-18-52-27(53-26)23-15-13-22(14-16-23)10-8-9-12-24(35)19-54-21-28(37,38)56-33(48,49)34(50,51)57-32(46,47)30(41,42)29(39,40)31(43,44)45/h13-18,24-25H,2-12,19-21H2,1H3/t24-,25-/m0/s1.
What are the key properties of 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine?
2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine has a molecular weight of 862.66 g/mol, XLogP of 11.92, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohexyl]phenyl]-4-[(2S)-2-fluorodecoxy]pyrimidine is sourced from PubChem (CID 139902879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).