ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene

C28H26F6N2O2 — CID 143034002

IUPACethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene
SMILESCCOC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)cnc3C)CCC2)n1.CCc1cc(F)c(F)cc1F
InChIInChI=1S/C20H19F3N2O2.C8H7F3/c1-3-27-19(26)18-9-5-8-17(25-18)15-7-4-6-14(15)16-10-13(20(21,22)23)11-24-12(16)2;1-2-5-3-7(10)8(11)4-6(5)9/h5,8-11H,3-4,6-7H2,1-2H3;3-4H,2H2,1H3
InChIKeyDKLDNXIHDDMWRY-UHFFFAOYSA-N
MW536.52 g/mol
LogP7.74
Rot. Bonds5

About ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene

ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene (PubChem CID 143034002) has the molecular formula C28H26F6N2O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene.

Molecular Properties

Compound Nameethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene
PubChem CID143034002
Molecular FormulaC28H26F6N2O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Nameethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene
SMILESCCOC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)cnc3C)CCC2)n1.CCc1cc(F)c(F)cc1F
InChIInChI=1S/C20H19F3N2O2.C8H7F3/c1-3-27-19(26)18-9-5-8-17(25-18)15-7-4-6-14(15)16-10-13(20(21,22)23)11-24-12(16)2;1-2-5-3-7(10)8(11)4-6(5)9/h5,8-11H,3-4,6-7H2,1-2H3;3-4H,2H2,1H3
InChIKeyDKLDNXIHDDMWRY-UHFFFAOYSA-N
XLogP7.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Ibuprofen Piconol
CID 3673
Methyl 3-isoquinolinecarboxylate
CID 725374
Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
CID 24686057
2-Chloro-4-fluorobenzyl picolinate
CID 2214206
Methyl 3-(4-fluorophenyl)-1-methyl-5-morpholin-4-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419777
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
Erymelanthine
CID 44570488
Decyl pyridine-2-carboxylate
CID 219539
Ethyl isoquinolin-3-carboxylate
CID 11435602
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene?
The IUPAC name of ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene (CID 143034002) is ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene.
What is the SMILES notation for ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene?
The canonical SMILES for ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene is CCOC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)cnc3C)CCC2)n1.CCc1cc(F)c(F)cc1F.
What is the InChIKey of ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene?
The InChIKey is DKLDNXIHDDMWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2.C8H7F3/c1-3-27-19(26)18-9-5-8-17(25-18)15-7-4-6-14(15)16-10-13(20(21,22)23)11-24-12(16)2;1-2-5-3-7(10)8(11)4-6(5)9/h5,8-11H,3-4,6-7H2,1-2H3;3-4H,2H2,1H3.
What are the key properties of ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene?
ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene has a molecular weight of 536.52 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene is sourced from PubChem (CID 143034002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).