ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate

C27H23F3N2O3 — CID 58838349

IUPACethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1
InChIInChI=1S/C27H23F3N2O3/c1-3-34-26(33)22-10-7-11-25(31-22)32-18(2)12-14-23(32)21-16-20(27(28,29)30)13-15-24(21)35-17-19-8-5-4-6-9-19/h4-16H,3,17H2,1-2H3
InChIKeyQBTJDPGLPUZRKH-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.62
Rot. Bonds7

About ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate

ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate (PubChem CID 58838349) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate
PubChem CID58838349
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Nameethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1
InChIInChI=1S/C27H23F3N2O3/c1-3-34-26(33)22-10-7-11-25(31-22)32-18(2)12-14-23(32)21-16-20(27(28,29)30)13-15-24(21)35-17-19-8-5-4-6-9-19/h4-16H,3,17H2,1-2H3
InChIKeyQBTJDPGLPUZRKH-UHFFFAOYSA-N
XLogP6.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-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

methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate
CID 58838316
ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854293
ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate
CID 58838259
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 58854443
2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 160978822
ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 86611844
6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
CID 11362994
ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 87629236
ethane;ethyl 6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxylate
CID 143249319
5-ethoxycarbonyl-3-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylic acid
CID 22923812
3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10255541
3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159385458

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate (CID 58838349) is ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1.
What is the InChIKey of ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate?
The InChIKey is QBTJDPGLPUZRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c1-3-34-26(33)22-10-7-11-25(31-22)32-18(2)12-14-23(32)21-16-20(27(28,29)30)13-15-24(21)35-17-19-8-5-4-6-9-19/h4-16H,3,17H2,1-2H3.
What are the key properties of ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate?
ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate has a molecular weight of 480.49 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 58838349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).