tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate

C19H25F3N2O5 — CID 170947928

IUPACtert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(CC(=O)c1ncccc1C1OCCO1)C(F)(F)F
InChIInChI=1S/C19H25F3N2O5/c1-18(2,3)29-17(26)24-8-6-12(19(20,21)22)11-14(25)15-13(5-4-7-23-15)16-27-9-10-28-16/h4-5,7,12,16H,6,8-11H2,1-3H3,(H,24,26)
InChIKeyLXQJFVAXRUDIER-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate

tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate (PubChem CID 170947928) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate
PubChem CID170947928
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Nametert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(CC(=O)c1ncccc1C1OCCO1)C(F)(F)F
InChIInChI=1S/C19H25F3N2O5/c1-18(2,3)29-17(26)24-8-6-12(19(20,21)22)11-14(25)15-13(5-4-7-23-15)16-27-9-10-28-16/h4-5,7,12,16H,6,8-11H2,1-3H3,(H,24,26)
InChIKeyLXQJFVAXRUDIER-UHFFFAOYSA-N
XLogP3.79
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate (CID 170947928) is tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate is CC(C)(C)OC(=O)NCCC(CC(=O)c1ncccc1C1OCCO1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate?
The InChIKey is LXQJFVAXRUDIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O5/c1-18(2,3)29-17(26)24-8-6-12(19(20,21)22)11-14(25)15-13(5-4-7-23-15)16-27-9-10-28-16/h4-5,7,12,16H,6,8-11H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate?
tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate has a molecular weight of 418.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate is sourced from PubChem (CID 170947928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).