[6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate

C16H20F5N3O4 — CID 121347092

IUPAC[6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
SMILESCCC(CC)(NC(=O)Oc1cccc(OCC(F)(F)C(F)(F)F)n1)C(=O)NC
InChIInChI=1S/C16H20F5N3O4/c1-4-14(5-2,12(25)22-3)24-13(26)28-11-8-6-7-10(23-11)27-9-15(17,18)16(19,20)21/h6-8H,4-5,9H2,1-3H3,(H,22,25)(H,24,26)
InChIKeySFNDZMMWXYRROT-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.05
Rot. Bonds8

About [6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate

[6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate (PubChem CID 121347092) has the molecular formula C16H20F5N3O4 and a molecular weight of 413.34 g/mol. Its IUPAC name is [6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate.

Molecular Properties

Compound Name[6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
PubChem CID121347092
Molecular FormulaC16H20F5N3O4
Molecular Weight413.34 g/mol
Exact Mass413.14
IUPAC Name[6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
SMILESCCC(CC)(NC(=O)Oc1cccc(OCC(F)(F)C(F)(F)F)n1)C(=O)NC
InChIInChI=1S/C16H20F5N3O4/c1-4-14(5-2,12(25)22-3)24-13(26)28-11-8-6-7-10(23-11)27-9-15(17,18)16(19,20)21/h6-8H,4-5,9H2,1-3H3,(H,22,25)(H,24,26)
InChIKeySFNDZMMWXYRROT-UHFFFAOYSA-N
XLogP3.05
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The IUPAC name of [6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate (CID 121347092) is [6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate.
What is the SMILES notation for [6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The canonical SMILES for [6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate is CCC(CC)(NC(=O)Oc1cccc(OCC(F)(F)C(F)(F)F)n1)C(=O)NC.
What is the InChIKey of [6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The InChIKey is SFNDZMMWXYRROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F5N3O4/c1-4-14(5-2,12(25)22-3)24-13(26)28-11-8-6-7-10(23-11)27-9-15(17,18)16(19,20)21/h6-8H,4-5,9H2,1-3H3,(H,22,25)(H,24,26).
What are the key properties of [6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
[6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate has a molecular weight of 413.34 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate is sourced from PubChem (CID 121347092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).