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

C31H35F3N4O4 — CID 59108582

IUPAC(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1ccc(-c2ccncc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3ccccc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C31H35F3N4O4/c1-30(2,27-9-8-26(42-27)22-10-12-35-13-11-22)38-15-14-37(25(19-38)28(39)36-20-31(32,33)34)18-24-17-23(29(40)41-24)16-21-6-4-3-5-7-21/h3-13,23-25H,14-20H2,1-2H3,(H,36,39)/t23-,24+,25+/m1/s1
InChIKeyQUZYMLOGFNKOTL-DSITVLBTSA-N
MW584.64 g/mol
LogP4.42
Rot. Bonds9

About (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(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-(5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108582) has the molecular formula C31H35F3N4O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(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-(5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59108582
Molecular FormulaC31H35F3N4O4
Molecular Weight584.64 g/mol
Exact Mass584.26
IUPAC Name(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1ccc(-c2ccncc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3ccccc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C31H35F3N4O4/c1-30(2,27-9-8-26(42-27)22-10-12-35-13-11-22)38-15-14-37(25(19-38)28(39)36-20-31(32,33)34)18-24-17-23(29(40)41-24)16-21-6-4-3-5-7-21/h3-13,23-25H,14-20H2,1-2H3,(H,36,39)/t23-,24+,25+/m1/s1
InChIKeyQUZYMLOGFNKOTL-DSITVLBTSA-N
XLogP4.42
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(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-(5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108582) is (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(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-(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-(5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ccc(-c2ccncc2)o1)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-(5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is QUZYMLOGFNKOTL-DSITVLBTSA-N. The full InChI is InChI=1S/C31H35F3N4O4/c1-30(2,27-9-8-26(42-27)22-10-12-35-13-11-22)38-15-14-37(25(19-38)28(39)36-20-31(32,33)34)18-24-17-23(29(40)41-24)16-21-6-4-3-5-7-21/h3-13,23-25H,14-20H2,1-2H3,(H,36,39)/t23-,24+,25+/m1/s1.
What are the key properties of (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[2-(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-(5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 4.42, 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-(5-pyridin-4-ylfuran-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).