2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

C25H30F16N2O4 — CID 88898608

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(CC2CCC(NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2)CC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H30F16N2O4/c26-16(27)22(34,35)24(38,39)20(30,31)10-46-18(44)42-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)43-19(45)47-11-21(32,33)25(40,41)23(36,37)17(28)29/h12-17H,1-11H2,(H,42,44)(H,43,45)
InChIKeyQGCHHXNJHIQLAY-UHFFFAOYSA-N
MW726.49 g/mol
LogP8.29
Rot. Bonds14

About 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 88898608) has the molecular formula C25H30F16N2O4 and a molecular weight of 726.49 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID88898608
Molecular FormulaC25H30F16N2O4
Molecular Weight726.49 g/mol
Exact Mass726.20
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(CC2CCC(NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2)CC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H30F16N2O4/c26-16(27)22(34,35)24(38,39)20(30,31)10-46-18(44)42-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)43-19(45)47-11-21(32,33)25(40,41)23(36,37)17(28)29/h12-17H,1-11H2,(H,42,44)(H,43,45)
InChIKeyQGCHHXNJHIQLAY-UHFFFAOYSA-N
XLogP8.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.49
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 88898608) is 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is O=C(NC1CCC(CC2CCC(NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2)CC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is QGCHHXNJHIQLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F16N2O4/c26-16(27)22(34,35)24(38,39)20(30,31)10-46-18(44)42-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)43-19(45)47-11-21(32,33)25(40,41)23(36,37)17(28)29/h12-17H,1-11H2,(H,42,44)(H,43,45).
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 726.49 g/mol, XLogP of 8.29, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 88898608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).