[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C25H27FN2O3 — CID 2365840

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C25H27FN2O3/c1-5-16(2)19-6-10-21(11-7-19)27-24(29)15-31-25(30)23-14-17(3)28(18(23)4)22-12-8-20(26)9-13-22/h6-14,16H,5,15H2,1-4H3,(H,27,29)/t16-/m0/s1
InChIKeyHCGZQVOUCOCPDE-INIZCTEOSA-N
MW422.50 g/mol
LogP5.54
Rot. Bonds7

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 2365840) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID2365840
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C25H27FN2O3/c1-5-16(2)19-6-10-21(11-7-19)27-24(29)15-31-25(30)23-14-17(3)28(18(23)4)22-12-8-20(26)9-13-22/h6-14,16H,5,15H2,1-4H3,(H,27,29)/t16-/m0/s1
InChIKeyHCGZQVOUCOCPDE-INIZCTEOSA-N
XLogP5.54
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 41399295
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4031076
[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23965523
[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23798851
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820589
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2424936
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 918574
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2407772
ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 2365840) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is HCGZQVOUCOCPDE-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-5-16(2)19-6-10-21(11-7-19)27-24(29)15-31-25(30)23-14-17(3)28(18(23)4)22-12-8-20(26)9-13-22/h6-14,16H,5,15H2,1-4H3,(H,27,29)/t16-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2365840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).