tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate

C19H25F3N2O5 — CID 170947926

IUPACtert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(CC(=O)c1cnccc1C1OCCO1)C(F)(F)F
InChIInChI=1S/C19H25F3N2O5/c1-18(2,3)29-17(26)24-7-4-12(19(20,21)22)10-15(25)14-11-23-6-5-13(14)16-27-8-9-28-16/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,24,26)
InChIKeyFHOFKDVQUHVBBC-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate

tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate (PubChem CID 170947926) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate
PubChem CID170947926
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Nametert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(CC(=O)c1cnccc1C1OCCO1)C(F)(F)F
InChIInChI=1S/C19H25F3N2O5/c1-18(2,3)29-17(26)24-7-4-12(19(20,21)22)10-15(25)14-11-23-6-5-13(14)16-27-8-9-28-16/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,24,26)
InChIKeyFHOFKDVQUHVBBC-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-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate (CID 170947926) is tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate is CC(C)(C)OC(=O)NCCC(CC(=O)c1cnccc1C1OCCO1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate?
The InChIKey is FHOFKDVQUHVBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O5/c1-18(2,3)29-17(26)24-7-4-12(19(20,21)22)10-15(25)14-11-23-6-5-13(14)16-27-8-9-28-16/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate?
tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-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-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate is sourced from PubChem (CID 170947926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).