ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate

C21H24F3NO2 — CID 162539406

IUPACethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@H](c2ccc(C(F)(F)F)cc2)[C@H]2C=CC=C2[C@H]1C(C)C
InChIInChI=1S/C21H24F3NO2/c1-4-27-20(26)19-17(12(2)3)15-6-5-7-16(15)18(25-19)13-8-10-14(11-9-13)21(22,23)24/h5-12,16-19,25H,4H2,1-3H3/t16-,17+,18+,19+/m0/s1
InChIKeyXRUWHPAKDJJICC-WJFTUGDTSA-N
MW379.42 g/mol
LogP4.67
Rot. Bonds4

About ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate

ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate (PubChem CID 162539406) has the molecular formula C21H24F3NO2 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
PubChem CID162539406
Molecular FormulaC21H24F3NO2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Nameethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@H](c2ccc(C(F)(F)F)cc2)[C@H]2C=CC=C2[C@H]1C(C)C
InChIInChI=1S/C21H24F3NO2/c1-4-27-20(26)19-17(12(2)3)15-6-5-7-16(15)18(25-19)13-8-10-14(11-9-13)21(22,23)24/h5-12,16-19,25H,4H2,1-3H3/t16-,17+,18+,19+/m0/s1
InChIKeyXRUWHPAKDJJICC-WJFTUGDTSA-N
XLogP4.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 101250588
ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 101250590
ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 102495843
ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 15468539
tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 146012805
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate
CID 75132553
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 102590884
ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate
CID 70373816
ethyl 2-amino-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 135035188

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The IUPAC name of ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate (CID 162539406) is ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate is CCOC(=O)[C@@H]1N[C@H](c2ccc(C(F)(F)F)cc2)[C@H]2C=CC=C2[C@H]1C(C)C.
What is the InChIKey of ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The InChIKey is XRUWHPAKDJJICC-WJFTUGDTSA-N. The full InChI is InChI=1S/C21H24F3NO2/c1-4-27-20(26)19-17(12(2)3)15-6-5-7-16(15)18(25-19)13-8-10-14(11-9-13)21(22,23)24/h5-12,16-19,25H,4H2,1-3H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate is sourced from PubChem (CID 162539406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).