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

C19H24F5N3O4 — CID 121347121

IUPAC[5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
SMILESCCC(CC)(NC(=O)Oc1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1)C(=O)NC
InChIInChI=1S/C19H24F5N3O4/c1-4-17(5-2,15(28)25-3)27-16(29)31-13-9-8-12(11-6-7-11)14(26-13)30-10-18(20,21)19(22,23)24/h8-9,11H,4-7,10H2,1-3H3,(H,25,28)(H,27,29)
InChIKeyWVZNVAFKUYHUKW-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.93
Rot. Bonds9

About [5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate

[5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate (PubChem CID 121347121) has the molecular formula C19H24F5N3O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is [5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate.

Molecular Properties

Compound Name[5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
PubChem CID121347121
Molecular FormulaC19H24F5N3O4
Molecular Weight453.41 g/mol
Exact Mass453.17
IUPAC Name[5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
SMILESCCC(CC)(NC(=O)Oc1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1)C(=O)NC
InChIInChI=1S/C19H24F5N3O4/c1-4-17(5-2,15(28)25-3)27-16(29)31-13-9-8-12(11-6-7-11)14(26-13)30-10-18(20,21)19(22,23)24/h8-9,11H,4-7,10H2,1-3H3,(H,25,28)(H,27,29)
InChIKeyWVZNVAFKUYHUKW-UHFFFAOYSA-N
XLogP3.93
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.93
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 [5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The IUPAC name of [5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate (CID 121347121) is [5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate.
What is the SMILES notation for [5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The canonical SMILES for [5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate is CCC(CC)(NC(=O)Oc1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1)C(=O)NC.
What is the InChIKey of [5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The InChIKey is WVZNVAFKUYHUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F5N3O4/c1-4-17(5-2,15(28)25-3)27-16(29)31-13-9-8-12(11-6-7-11)14(26-13)30-10-18(20,21)19(22,23)24/h8-9,11H,4-7,10H2,1-3H3,(H,25,28)(H,27,29).
What are the key properties of [5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
[5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate has a molecular weight of 453.41 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate is sourced from PubChem (CID 121347121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).