2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate

C24H24F3N5O3 — CID 153359266

IUPAC2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate
SMILESCC(=O)OCCc1cnc2nc(C(=O)N3CC4CC(c5ccccc5C(F)(F)F)CC4C3)nn2c1
InChIInChI=1S/C24H24F3N5O3/c1-14(33)35-7-6-15-10-28-23-29-21(30-32(23)11-15)22(34)31-12-17-8-16(9-18(17)13-31)19-4-2-3-5-20(19)24(25,26)27/h2-5,10-11,16-18H,6-9,12-13H2,1H3
InChIKeyHHNRBKNODFYQHU-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.51
Rot. Bonds5

About 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate

2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate (PubChem CID 153359266) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate
PubChem CID153359266
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate
SMILESCC(=O)OCCc1cnc2nc(C(=O)N3CC4CC(c5ccccc5C(F)(F)F)CC4C3)nn2c1
InChIInChI=1S/C24H24F3N5O3/c1-14(33)35-7-6-15-10-28-23-29-21(30-32(23)11-15)22(34)31-12-17-8-16(9-18(17)13-31)19-4-2-3-5-20(19)24(25,26)27/h2-5,10-11,16-18H,6-9,12-13H2,1H3
InChIKeyHHNRBKNODFYQHU-UHFFFAOYSA-N
XLogP3.51
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate with MolForge

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Related Compounds

[(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 176574235
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-chloroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 153359262
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-amino-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 176574299
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;ethane
CID 153400718
(3-ethyl-2-pyridinyl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123432752
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrrol-5-yl)methanone
CID 118684244
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 86303514
(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123893369
(3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 176574237
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 86303358
methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate
CID 118674740

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate?
The IUPAC name of 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate (CID 153359266) is 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate?
The canonical SMILES for 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate is CC(=O)OCCc1cnc2nc(C(=O)N3CC4CC(c5ccccc5C(F)(F)F)CC4C3)nn2c1.
What is the InChIKey of 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate?
The InChIKey is HHNRBKNODFYQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-14(33)35-7-6-15-10-28-23-29-21(30-32(23)11-15)22(34)31-12-17-8-16(9-18(17)13-31)19-4-2-3-5-20(19)24(25,26)27/h2-5,10-11,16-18H,6-9,12-13H2,1H3.
What are the key properties of 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate?
2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate has a molecular weight of 487.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate is sourced from PubChem (CID 153359266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).