ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate

C19H19F6NO4 — CID 54702686

IUPACethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(O)[C@H](C(C)C)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H19F6NO4/c1-4-30-17(29)13-15(27)14(9(2)3)26(16(13)28)8-10-5-11(18(20,21)22)7-12(6-10)19(23,24)25/h5-7,9,14,27H,4,8H2,1-3H3/t14-/m0/s1
InChIKeyIXAAFHNJJPRZRY-AWEZNQCLSA-N
MW439.35 g/mol
LogP4.47
Rot. Bonds5

About ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate

ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate (PubChem CID 54702686) has the molecular formula C19H19F6NO4 and a molecular weight of 439.35 g/mol. Its IUPAC name is ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate
PubChem CID54702686
Molecular FormulaC19H19F6NO4
Molecular Weight439.35 g/mol
Exact Mass439.12
IUPAC Nameethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(O)[C@H](C(C)C)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H19F6NO4/c1-4-30-17(29)13-15(27)14(9(2)3)26(16(13)28)8-10-5-11(18(20,21)22)7-12(6-10)19(23,24)25/h5-7,9,14,27H,4,8H2,1-3H3/t14-/m0/s1
InChIKeyIXAAFHNJJPRZRY-AWEZNQCLSA-N
XLogP4.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate
CID 86601204
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
CID 67404141
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 141178783
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
CID 87431527
ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644300

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate (CID 54702686) is ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate is CCOC(=O)C1=C(O)[C@H](C(C)C)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate?
The InChIKey is IXAAFHNJJPRZRY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19F6NO4/c1-4-30-17(29)13-15(27)14(9(2)3)26(16(13)28)8-10-5-11(18(20,21)22)7-12(6-10)19(23,24)25/h5-7,9,14,27H,4,8H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate?
ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate has a molecular weight of 439.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 54702686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).