benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate

C49H22F40N2O6 — CID 172713406

About benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate

benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate (PubChem CID 172713406) has the molecular formula C49H22F40N2O6 and a molecular weight of 1494.64 g/mol. Its IUPAC name is benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate
• PubChem CID: 172713406
• Molecular Formula: C49H22F40N2O6
• Molecular Weight: 1494.64 g/mol
• Exact Mass: 1494.08
• IUPAC Name: benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate
• SMILES: O=C(Nc1ccc(C(c2ccc(NC(=O)OCc3ccccc3)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)cc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C49H22F40N2O6/c50-27(34(54,55)36(58,59)38(62,63)40(66,67)42(70,71)44(74,75)48(84,85)86)29(52)96-25-15-21(11-13-23(25)90-31(92)94-17-19-7-3-1-4-8-19)33(46(78,79)80,47(81,82)83)22-12-14-24(91-32(93)95-18-20-9-5-2-6-10-20)26(16-22)97-30(53)28(51)35(56,57)37(60,61)39(64,65)41(68,69)43(72,73)45(76,77)49(87,88)89/h1-16H,17-18H2,(H,90,92)(H,91,93)
• InChIKey: FNTDXKNJUIIDKL-UHFFFAOYSA-N
• XLogP: 20.32
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1494.64
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate?

The IUPAC name of benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate (CID 172713406) is benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate?

The canonical SMILES for benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate is O=C(Nc1ccc(C(c2ccc(NC(=O)OCc3ccccc3)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)cc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate?

The InChIKey is FNTDXKNJUIIDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H22F40N2O6/c50-27(34(54,55)36(58,59)38(62,63)40(66,67)42(70,71)44(74,75)48(84,85)86)29(52)96-25-15-21(11-13-23(25)90-31(92)94-17-19-7-3-1-4-8-19)33(46(78,79)80,47(81,82)83)22-12-14-24(91-32(93)95-18-20-9-5-2-6-10-20)26(16-22)97-30(53)28(51)35(56,57)37(60,61)39(64,65)41(68,69)43(72,73)45(76,77)49(87,88)89/h1-16H,17-18H2,(H,90,92)(H,91,93).

What are the key properties of benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate?

benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate has a molecular weight of 1494.64 g/mol, XLogP of 20.32, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-[1,1,1,3,3,3-hexafluoro-2-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]phenyl]carbamate is sourced from PubChem (CID 172713406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).