(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C32H37F3N4O4 — CID 59108754

IUPAC(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCc1cc(-c2ccncc2)oc1C(C)(C)N1CCN(C[C@@H]2C[C@@H](Cc3ccccc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C32H37F3N4O4/c1-21-15-27(23-9-11-36-12-10-23)43-28(21)31(2,3)39-14-13-38(26(19-39)29(40)37-20-32(33,34)35)18-25-17-24(30(41)42-25)16-22-7-5-4-6-8-22/h4-12,15,24-26H,13-14,16-20H2,1-3H3,(H,37,40)/t24-,25+,26+/m1/s1
InChIKeySUICADYHNIBTNG-ZNZIZOMTSA-N
MW598.67 g/mol
LogP4.72
Rot. Bonds9

About (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108754) has the molecular formula C32H37F3N4O4 and a molecular weight of 598.67 g/mol. Its IUPAC name is (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59108754
Molecular FormulaC32H37F3N4O4
Molecular Weight598.67 g/mol
Exact Mass598.28
IUPAC Name(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCc1cc(-c2ccncc2)oc1C(C)(C)N1CCN(C[C@@H]2C[C@@H](Cc3ccccc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C32H37F3N4O4/c1-21-15-27(23-9-11-36-12-10-23)43-28(21)31(2,3)39-14-13-38(26(19-39)29(40)37-20-32(33,34)35)18-25-17-24(30(41)42-25)16-22-7-5-4-6-8-22/h4-12,15,24-26H,13-14,16-20H2,1-3H3,(H,37,40)/t24-,25+,26+/m1/s1
InChIKeySUICADYHNIBTNG-ZNZIZOMTSA-N
XLogP4.72
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108754) is (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is Cc1cc(-c2ccncc2)oc1C(C)(C)N1CCN(C[C@@H]2C[C@@H](Cc3ccccc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is SUICADYHNIBTNG-ZNZIZOMTSA-N. The full InChI is InChI=1S/C32H37F3N4O4/c1-21-15-27(23-9-11-36-12-10-23)43-28(21)31(2,3)39-14-13-38(26(19-39)29(40)37-20-32(33,34)35)18-25-17-24(30(41)42-25)16-22-7-5-4-6-8-22/h4-12,15,24-26H,13-14,16-20H2,1-3H3,(H,37,40)/t24-,25+,26+/m1/s1.
What are the key properties of (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 598.67 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(3-methyl-5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).