(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C29H31F3N4O4 — CID 59108781

IUPAC(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C1O[C@H](CN2CCN(Cc3ccc(-c4ccccc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C[C@H]1Cc1ccccn1
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)19-34-27(37)25-18-35(16-23-9-10-26(39-23)20-6-2-1-3-7-20)12-13-36(25)17-24-15-21(28(38)40-24)14-22-8-4-5-11-33-22/h1-11,21,24-25H,12-19H2,(H,34,37)/t21-,24+,25+/m1/s1
InChIKeyRJNGFBQYGRJYDB-ZODMCCGTSA-N
MW556.59 g/mol
LogP3.68
Rot. Bonds9

About (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108781) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59108781
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C1O[C@H](CN2CCN(Cc3ccc(-c4ccccc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C[C@H]1Cc1ccccn1
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)19-34-27(37)25-18-35(16-23-9-10-26(39-23)20-6-2-1-3-7-20)12-13-36(25)17-24-15-21(28(38)40-24)14-22-8-4-5-11-33-22/h1-11,21,24-25H,12-19H2,(H,34,37)/t21-,24+,25+/m1/s1
InChIKeyRJNGFBQYGRJYDB-ZODMCCGTSA-N
XLogP3.68
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-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)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108781) is (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C1O[C@H](CN2CCN(Cc3ccc(-c4ccccc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C[C@H]1Cc1ccccn1.
What is the InChIKey of (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is RJNGFBQYGRJYDB-ZODMCCGTSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c30-29(31,32)19-34-27(37)25-18-35(16-23-9-10-26(39-23)20-6-2-1-3-7-20)12-13-36(25)17-24-15-21(28(38)40-24)14-22-8-4-5-11-33-22/h1-11,21,24-25H,12-19H2,(H,34,37)/t21-,24+,25+/m1/s1.
What are the key properties of (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 3.68, 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)-5-oxo-4-(pyridin-2-ylmethyl)oxolan-2-yl]methyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).