tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate

C26H35FN4O3 — CID 18735142

IUPACtert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)NCC(Cc2cccnc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H35FN4O3/c1-26(2,3)34-25(33)30-23-10-13-31(14-11-23)18-24(32)29-17-21(15-19-5-4-12-28-16-19)20-6-8-22(27)9-7-20/h4-9,12,16,21,23H,10-11,13-15,17-18H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyVEKGIOKNBMAULC-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.65
Rot. Bonds8

About tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate (PubChem CID 18735142) has the molecular formula C26H35FN4O3 and a molecular weight of 470.59 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
PubChem CID18735142
Molecular FormulaC26H35FN4O3
Molecular Weight470.59 g/mol
Exact Mass470.27
IUPAC Nametert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)NCC(Cc2cccnc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H35FN4O3/c1-26(2,3)34-25(33)30-23-10-13-31(14-11-23)18-24(32)29-17-21(15-19-5-4-12-28-16-19)20-6-8-22(27)9-7-20/h4-9,12,16,21,23H,10-11,13-15,17-18H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyVEKGIOKNBMAULC-UHFFFAOYSA-N
XLogP3.65
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate (CID 18735142) is tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC(=O)NCC(Cc2cccnc2)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
The InChIKey is VEKGIOKNBMAULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O3/c1-26(2,3)34-25(33)30-23-10-13-31(14-11-23)18-24(32)29-17-21(15-19-5-4-12-28-16-19)20-6-8-22(27)9-7-20/h4-9,12,16,21,23H,10-11,13-15,17-18H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate has a molecular weight of 470.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 18735142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).