ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate

C24H21F6NO4 — CID 58718527

IUPACethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIInChI=1S/C24H21F6NO4/c1-3-34-21(33)19-12-22(31-20(19)32,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-12,14H,3,13H2,1-2H3,(H,31,32)/t14-,22-/m1/s1
InChIKeyDNTHUXIKNHFAFK-JLCFBVMHSA-N
MW501.42 g/mol
LogP5.32
Rot. Bonds7

About ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate

ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 58718527) has the molecular formula C24H21F6NO4 and a molecular weight of 501.42 g/mol. Its IUPAC name is ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate
PubChem CID58718527
Molecular FormulaC24H21F6NO4
Molecular Weight501.42 g/mol
Exact Mass501.14
IUPAC Nameethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIInChI=1S/C24H21F6NO4/c1-3-34-21(33)19-12-22(31-20(19)32,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-12,14H,3,13H2,1-2H3,(H,31,32)/t14-,22-/m1/s1
InChIKeyDNTHUXIKNHFAFK-JLCFBVMHSA-N
XLogP5.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate (CID 58718527) is ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)C1=C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O.
What is the InChIKey of ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is DNTHUXIKNHFAFK-JLCFBVMHSA-N. The full InChI is InChI=1S/C24H21F6NO4/c1-3-34-21(33)19-12-22(31-20(19)32,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-12,14H,3,13H2,1-2H3,(H,31,32)/t14-,22-/m1/s1.
What are the key properties of ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate?
ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 501.42 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 58718527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).