methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

C25H21F3N2O5 — CID 168562315

IUPACmethyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C(F)(F)F)ccc2Oc2ccc3ccccc3c2)C(=O)N(CCO)C1
InChIInChI=1S/C25H21F3N2O5/c1-34-24(33)19-14-30(10-11-31)23(32)22(19)29-20-13-17(25(26,27)28)7-9-21(20)35-18-8-6-15-4-2-3-5-16(15)12-18/h2-9,12-13,29,31H,10-11,14H2,1H3
InChIKeyGFPGURLURGUCAJ-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.32
Rot. Bonds7

About methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562315) has the molecular formula C25H21F3N2O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562315
Molecular FormulaC25H21F3N2O5
Molecular Weight486.45 g/mol
Exact Mass486.14
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C(F)(F)F)ccc2Oc2ccc3ccccc3c2)C(=O)N(CCO)C1
InChIInChI=1S/C25H21F3N2O5/c1-34-24(33)19-14-30(10-11-31)23(32)22(19)29-20-13-17(25(26,27)28)7-9-21(20)35-18-8-6-15-4-2-3-5-16(15)12-18/h2-9,12-13,29,31H,10-11,14H2,1H3
InChIKeyGFPGURLURGUCAJ-UHFFFAOYSA-N
XLogP4.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561287
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562473
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562606
methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565282
methyl 4-(5-tert-butyl-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561952
methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564141
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
CID 168564139
methyl 4-[2-bromo-5-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565378
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168562315) is methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(C(F)(F)F)ccc2Oc2ccc3ccccc3c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is GFPGURLURGUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5/c1-34-24(33)19-14-30(10-11-31)23(32)22(19)29-20-13-17(25(26,27)28)7-9-21(20)35-18-8-6-15-4-2-3-5-16(15)12-18/h2-9,12-13,29,31H,10-11,14H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 486.45 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).