ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate

C19H17F4NO2 — CID 118025003

IUPACethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate
SMILESCCOC(=O)CC1CCc2cncc(-c3ccc(C(F)(F)F)c(F)c3)c21
InChIInChI=1S/C19H17F4NO2/c1-2-26-17(25)8-12-3-4-13-9-24-10-14(18(12)13)11-5-6-15(16(20)7-11)19(21,22)23/h5-7,9-10,12H,2-4,8H2,1H3
InChIKeyOQFDAZAKJXDUCB-UHFFFAOYSA-N
MW367.34 g/mol
LogP4.89
Rot. Bonds4

About ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate

ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate (PubChem CID 118025003) has the molecular formula C19H17F4NO2 and a molecular weight of 367.34 g/mol. Its IUPAC name is ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate
PubChem CID118025003
Molecular FormulaC19H17F4NO2
Molecular Weight367.34 g/mol
Exact Mass367.12
IUPAC Nameethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate
SMILESCCOC(=O)CC1CCc2cncc(-c3ccc(C(F)(F)F)c(F)c3)c21
InChIInChI=1S/C19H17F4NO2/c1-2-26-17(25)8-12-3-4-13-9-24-10-14(18(12)13)11-5-6-15(16(20)7-11)19(21,22)23/h5-7,9-10,12H,2-4,8H2,1H3
InChIKeyOQFDAZAKJXDUCB-UHFFFAOYSA-N
XLogP4.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate with MolForge

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Related Compounds

(3R,3aS,4S,5R,6S,7aR)-5-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 9886874
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-4-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 59110450
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 60003490
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 70687423
(rac)-Propionic acid 4-(3-fluoro-4-trifluoromethyl-phenyl)-6,7-dihydro-5H-[2]pyrindin-7-yl ester
CID 71811526
(rac)-2-[4-[2-Fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-N-isopropyl-N-methyl-acetamide
CID 118024231
(rac)-Ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate
CID 118024281
(rac)-2-[4-[3-Fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-N-methyl-acetamide
CID 118024285
(rac)-2-[4-[3-Fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-morpholino-ethanone
CID 118024292
(rac)-N-Ethyl-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-N-methyl-acetamide
CID 118024319
(rac)-2-[4-[3-Fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-N-(2-methoxyethyl)acetamide
CID 118024323
(rac)-2-[4-[2-Fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-N,N-dimethyl-acetamide
CID 118024387

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate (CID 118025003) is ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate is CCOC(=O)CC1CCc2cncc(-c3ccc(C(F)(F)F)c(F)c3)c21.
What is the InChIKey of ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate?
The InChIKey is OQFDAZAKJXDUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO2/c1-2-26-17(25)8-12-3-4-13-9-24-10-14(18(12)13)11-5-6-15(16(20)7-11)19(21,22)23/h5-7,9-10,12H,2-4,8H2,1H3.
What are the key properties of ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate?
ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate has a molecular weight of 367.34 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetate is sourced from PubChem (CID 118025003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).