ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate

C49H46F6N2O6 — CID 158558116

IUPACethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C2=C(c3cc(C(F)(F)F)ccc3O)CCC2)ccc1C.CCOC(=O)c1nc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)ccc1C
InChIInChI=1S/C28H26F3NO3.C21H20F3NO3/c1-3-34-27(33)26-18(2)12-14-24(32-26)22-11-7-10-21(22)23-16-20(28(29,30)31)13-15-25(23)35-17-19-8-5-4-6-9-19;1-3-28-20(27)19-12(2)7-9-17(25-19)15-6-4-5-14(15)16-11-13(21(22,23)24)8-10-18(16)26/h4-6,8-9,12-16H,3,7,10-11,17H2,1-2H3;7-11,26H,3-6H2,1-2H3
InChIKeyHQNSEXFGINDMGZ-UHFFFAOYSA-N
MW872.90 g/mol
LogP12.65
Rot. Bonds11

About ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate

ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate (PubChem CID 158558116) has the molecular formula C49H46F6N2O6 and a molecular weight of 872.90 g/mol. Its IUPAC name is ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
PubChem CID158558116
Molecular FormulaC49H46F6N2O6
Molecular Weight872.90 g/mol
Exact Mass872.33
IUPAC Nameethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C2=C(c3cc(C(F)(F)F)ccc3O)CCC2)ccc1C.CCOC(=O)c1nc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)ccc1C
InChIInChI=1S/C28H26F3NO3.C21H20F3NO3/c1-3-34-27(33)26-18(2)12-14-24(32-26)22-11-7-10-21(22)23-16-20(28(29,30)31)13-15-25(23)35-17-19-8-5-4-6-9-19;1-3-28-20(27)19-12(2)7-9-17(25-19)15-6-4-5-14(15)16-11-13(21(22,23)24)8-10-18(16)26/h4-6,8-9,12-16H,3,7,10-11,17H2,1-2H3;7-11,26H,3-6H2,1-2H3
InChIKeyHQNSEXFGINDMGZ-UHFFFAOYSA-N
XLogP12.65
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.90
LogP ≤ 512.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate with MolForge

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Related Compounds

4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
6-[[2-Methyl-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 155153909
4-(4-Phenoxyphenyl)-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylic acid
CID 145967655
4-(4-Phenoxyphenyl)-6-phenylpyridine-2-carboxylic acid
CID 145968061
6-(4-Phenylmethoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyridine-2-carboxylic acid
CID 145968358
4-(4-Phenoxyphenyl)-6-(4-phenylmethoxyphenyl)pyridine-2-carboxylic acid
CID 145968866
4,6-Bis(4-phenylmethoxyphenyl)pyridine-2-carboxylic acid
CID 145970652
Methyl 6-(4-(2-(cyano(hydroxy)methyl)-4-(trifluoromethyl)phenoxy)phenyl) picolinate
CID 117616786
Ethyl 6-[[2,8-bis(trifluoromethyl)-4-quinolyl]oxymethyl]pyridine-2-carboxylate
CID 44572602
Ethyl 6-(4-fluorophenyl)-5-[4-(quinolin-2-ylmethoxy)phenyl]pyridine-2-carboxylate
CID 122196333
6-(4-Fluorophenyl)-5-[4-(quinolin-2-ylmethoxy)phenyl]pyridine-2-carboxylic acid
CID 122196334
4,6-Bis(4-propan-2-yloxyphenyl)pyridine-2-carboxylic acid
CID 145971153

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate (CID 158558116) is ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate is CCOC(=O)c1nc(C2=C(c3cc(C(F)(F)F)ccc3O)CCC2)ccc1C.CCOC(=O)c1nc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)ccc1C.
What is the InChIKey of ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The InChIKey is HQNSEXFGINDMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO3.C21H20F3NO3/c1-3-34-27(33)26-18(2)12-14-24(32-26)22-11-7-10-21(22)23-16-20(28(29,30)31)13-15-25(23)35-17-19-8-5-4-6-9-19;1-3-28-20(27)19-12(2)7-9-17(25-19)15-6-4-5-14(15)16-11-13(21(22,23)24)8-10-18(16)26/h4-6,8-9,12-16H,3,7,10-11,17H2,1-2H3;7-11,26H,3-6H2,1-2H3.
What are the key properties of ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate has a molecular weight of 872.90 g/mol, XLogP of 12.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 158558116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).