tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate

C20H26ClF3N4O3 — CID 67469800

IUPACtert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1=O
InChIInChI=1S/C20H26ClF3N4O3/c1-19(2,3)31-18(30)26-15-6-9-28(17(15)29)13-4-7-27(8-5-13)16-14(21)10-12(11-25-16)20(22,23)24/h10-11,13,15H,4-9H2,1-3H3,(H,26,30)
InChIKeyUJHSREOLXCCQSE-UHFFFAOYSA-N
MW462.90 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 67469800) has the molecular formula C20H26ClF3N4O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID67469800
Molecular FormulaC20H26ClF3N4O3
Molecular Weight462.90 g/mol
Exact Mass462.16
IUPAC Nametert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1=O
InChIInChI=1S/C20H26ClF3N4O3/c1-19(2,3)31-18(30)26-15-6-9-28(17(15)29)13-4-7-27(8-5-13)16-14(21)10-12(11-25-16)20(22,23)24/h10-11,13,15H,4-9H2,1-3H3,(H,26,30)
InChIKeyUJHSREOLXCCQSE-UHFFFAOYSA-N
XLogP3.85
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate (CID 67469800) is tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1=O.
What is the InChIKey of tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is UJHSREOLXCCQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N4O3/c1-19(2,3)31-18(30)26-15-6-9-28(17(15)29)13-4-7-27(8-5-13)16-14(21)10-12(11-25-16)20(22,23)24/h10-11,13,15H,4-9H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 462.90 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67469800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).