tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate

C25H31F3N4O4 — CID 68944605

IUPACtert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)CCC(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C25H31F3N4O4/c1-24(2,3)36-23(35)16-7-11-31(12-8-16)22-17(14-29)13-18(20(33)6-9-25(26,27)28)19(30-22)15-32-10-4-5-21(32)34/h13,16H,4-12,15H2,1-3H3
InChIKeyAYOOGTJXBNCYHL-UHFFFAOYSA-N
MW508.54 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate

tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 68944605) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID68944605
Molecular FormulaC25H31F3N4O4
Molecular Weight508.54 g/mol
Exact Mass508.23
IUPAC Nametert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)CCC(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C25H31F3N4O4/c1-24(2,3)36-23(35)16-7-11-31(12-8-16)22-17(14-29)13-18(20(33)6-9-25(26,27)28)19(30-22)15-32-10-4-5-21(32)34/h13,16H,4-12,15H2,1-3H3
InChIKeyAYOOGTJXBNCYHL-UHFFFAOYSA-N
XLogP4.16
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate (CID 68944605) is tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)CCC(F)(F)F)cc2C#N)CC1.
What is the InChIKey of tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is AYOOGTJXBNCYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-24(2,3)36-23(35)16-7-11-31(12-8-16)22-17(14-29)13-18(20(33)6-9-25(26,27)28)19(30-22)15-32-10-4-5-21(32)34/h13,16H,4-12,15H2,1-3H3.
What are the key properties of tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate?
tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 508.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 68944605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).