[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate

C20H28F3N3O5 — CID 121347107

IUPAC[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
SMILESCCC(CC)(NC(=O)Oc1ccc(C(F)(F)F)c(OCC2CCOCC2)n1)C(=O)NC
InChIInChI=1S/C20H28F3N3O5/c1-4-19(5-2,17(27)24-3)26-18(28)31-15-7-6-14(20(21,22)23)16(25-15)30-12-13-8-10-29-11-9-13/h6-7,13H,4-5,8-12H2,1-3H3,(H,24,27)(H,26,28)
InChIKeyVTYXBHABJVKLAK-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.30
Rot. Bonds8

About [6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate

[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate (PubChem CID 121347107) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is [6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate.

Molecular Properties

Compound Name[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
PubChem CID121347107
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
SMILESCCC(CC)(NC(=O)Oc1ccc(C(F)(F)F)c(OCC2CCOCC2)n1)C(=O)NC
InChIInChI=1S/C20H28F3N3O5/c1-4-19(5-2,17(27)24-3)26-18(28)31-15-7-6-14(20(21,22)23)16(25-15)30-12-13-8-10-29-11-9-13/h6-7,13H,4-5,8-12H2,1-3H3,(H,24,27)(H,26,28)
InChIKeyVTYXBHABJVKLAK-UHFFFAOYSA-N
XLogP3.30
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The IUPAC name of [6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate (CID 121347107) is [6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate.
What is the SMILES notation for [6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The canonical SMILES for [6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate is CCC(CC)(NC(=O)Oc1ccc(C(F)(F)F)c(OCC2CCOCC2)n1)C(=O)NC.
What is the InChIKey of [6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The InChIKey is VTYXBHABJVKLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-4-19(5-2,17(27)24-3)26-18(28)31-15-7-6-14(20(21,22)23)16(25-15)30-12-13-8-10-29-11-9-13/h6-7,13H,4-5,8-12H2,1-3H3,(H,24,27)(H,26,28).
What are the key properties of [6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate has a molecular weight of 447.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate is sourced from PubChem (CID 121347107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).