(2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C27H31F3N4O4 — CID 59108598

IUPAC(2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESC#CC[C@@H]1C[C@@H](CN2CCN(C(C)(C)c3ncc(-c4ccccc4)o3)C[C@H]2C(=O)NCC(F)(F)F)OC1=O
InChIInChI=1S/C27H31F3N4O4/c1-4-8-19-13-20(37-24(19)36)15-33-11-12-34(16-21(33)23(35)32-17-27(28,29)30)26(2,3)25-31-14-22(38-25)18-9-6-5-7-10-18/h1,5-7,9-10,14,19-21H,8,11-13,15-17H2,2-3H3,(H,32,35)/t19-,20+,21+/m1/s1
InChIKeyFDHVGRDXDQLOSZ-HKBOAZHASA-N
MW532.56 g/mol
LogP3.20
Rot. Bonds8

About (2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108598) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is (2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59108598
Molecular FormulaC27H31F3N4O4
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC Name(2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESC#CC[C@@H]1C[C@@H](CN2CCN(C(C)(C)c3ncc(-c4ccccc4)o3)C[C@H]2C(=O)NCC(F)(F)F)OC1=O
InChIInChI=1S/C27H31F3N4O4/c1-4-8-19-13-20(37-24(19)36)15-33-11-12-34(16-21(33)23(35)32-17-27(28,29)30)26(2,3)25-31-14-22(38-25)18-9-6-5-7-10-18/h1,5-7,9-10,14,19-21H,8,11-13,15-17H2,2-3H3,(H,32,35)/t19-,20+,21+/m1/s1
InChIKeyFDHVGRDXDQLOSZ-HKBOAZHASA-N
XLogP3.20
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108598) is (2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is C#CC[C@@H]1C[C@@H](CN2CCN(C(C)(C)c3ncc(-c4ccccc4)o3)C[C@H]2C(=O)NCC(F)(F)F)OC1=O.
What is the InChIKey of (2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is FDHVGRDXDQLOSZ-HKBOAZHASA-N. The full InChI is InChI=1S/C27H31F3N4O4/c1-4-8-19-13-20(37-24(19)36)15-33-11-12-34(16-21(33)23(35)32-17-27(28,29)30)26(2,3)25-31-14-22(38-25)18-9-6-5-7-10-18/h1,5-7,9-10,14,19-21H,8,11-13,15-17H2,2-3H3,(H,32,35)/t19-,20+,21+/m1/s1.
What are the key properties of (2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 532.56 g/mol, XLogP of 3.20, 8 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-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).