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

C30H34F3N5O4 — CID 59108713

IUPAC(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1cc(-c2ccccc2)no1)N1CCN(C[C@@H]2C[C@@H](Cc3cccnc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C30H34F3N5O4/c1-29(2,26-15-24(36-42-26)21-8-4-3-5-9-21)38-12-11-37(25(18-38)27(39)35-19-30(31,32)33)17-23-14-22(28(40)41-23)13-20-7-6-10-34-16-20/h3-10,15-16,22-23,25H,11-14,17-19H2,1-2H3,(H,35,39)/t22-,23+,25+/m1/s1
InChIKeyQCLDIZRLCRCBAM-CUYJMHBOSA-N
MW585.63 g/mol
LogP3.81
Rot. Bonds9

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

(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108713) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59108713
Molecular FormulaC30H34F3N5O4
Molecular Weight585.63 g/mol
Exact Mass585.26
IUPAC Name(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1cc(-c2ccccc2)no1)N1CCN(C[C@@H]2C[C@@H](Cc3cccnc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C30H34F3N5O4/c1-29(2,26-15-24(36-42-26)21-8-4-3-5-9-21)38-12-11-37(25(18-38)27(39)35-19-30(31,32)33)17-23-14-22(28(40)41-23)13-20-7-6-10-34-16-20/h3-10,15-16,22-23,25H,11-14,17-19H2,1-2H3,(H,35,39)/t22-,23+,25+/m1/s1
InChIKeyQCLDIZRLCRCBAM-CUYJMHBOSA-N
XLogP3.81
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-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)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108713) is (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-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-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1cc(-c2ccccc2)no1)N1CCN(C[C@@H]2C[C@@H](Cc3cccnc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is QCLDIZRLCRCBAM-CUYJMHBOSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-29(2,26-15-24(36-42-26)21-8-4-3-5-9-21)38-12-11-37(25(18-38)27(39)35-19-30(31,32)33)17-23-14-22(28(40)41-23)13-20-7-6-10-34-16-20/h3-10,15-16,22-23,25H,11-14,17-19H2,1-2H3,(H,35,39)/t22-,23+,25+/m1/s1.
What are the key properties of (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 585.63 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).