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

C19H17F4NO2 — CID 118024424

IUPACethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate
SMILESCCOC(=O)CC1CCc2c(-c3ccc(C(F)(F)F)c(F)c3)cncc21
InChIInChI=1S/C19H17F4NO2/c1-2-26-18(25)8-12-3-5-13-14(9-24-10-15(12)13)11-4-6-16(17(20)7-11)19(21,22)23/h4,6-7,9-10,12H,2-3,5,8H2,1H3
InChIKeyAHKWMIJFRPOURE-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-7-yl]acetate

ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate (PubChem CID 118024424) 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-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate
PubChem CID118024424
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-7-yl]acetate
SMILESCCOC(=O)CC1CCc2c(-c3ccc(C(F)(F)F)c(F)c3)cncc21
InChIInChI=1S/C19H17F4NO2/c1-2-26-18(25)8-12-3-5-13-14(9-24-10-15(12)13)11-4-6-16(17(20)7-11)19(21,22)23/h4,6-7,9-10,12H,2-3,5,8H2,1H3
InChIKeyAHKWMIJFRPOURE-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate (CID 118024424) is ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate is CCOC(=O)CC1CCc2c(-c3ccc(C(F)(F)F)c(F)c3)cncc21.
What is the InChIKey of ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate?
The InChIKey is AHKWMIJFRPOURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO2/c1-2-26-18(25)8-12-3-5-13-14(9-24-10-15(12)13)11-4-6-16(17(20)7-11)19(21,22)23/h4,6-7,9-10,12H,2-3,5,8H2,1H3.
What are the key properties of ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate?
ethyl 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-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-7-yl]acetate is sourced from PubChem (CID 118024424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).