[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone

C21H18ClF3N4O — CID 86303363

IUPAC[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESO=C(c1nnc2ccc(Cl)cn12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C21H18ClF3N4O/c22-15-5-6-18-26-27-19(29(18)11-15)20(30)28-9-13-7-12(8-14(13)10-28)16-3-1-2-4-17(16)21(23,24)25/h1-6,11-14H,7-10H2/t12?,13-,14+
InChIKeyQSJRCRMGTMAKFY-AGUYFDCRSA-N
MW434.85 g/mol
LogP4.67
Rot. Bonds2

About [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone

[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (PubChem CID 86303363) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
PubChem CID86303363
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESO=C(c1nnc2ccc(Cl)cn12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C21H18ClF3N4O/c22-15-5-6-18-26-27-19(29(18)11-15)20(30)28-9-13-7-12(8-14(13)10-28)16-3-1-2-4-17(16)21(23,24)25/h1-6,11-14H,7-10H2/t12?,13-,14+
InChIKeyQSJRCRMGTMAKFY-AGUYFDCRSA-N
XLogP4.67
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The IUPAC name of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (CID 86303363) is [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The canonical SMILES for [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is O=C(c1nnc2ccc(Cl)cn12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The InChIKey is QSJRCRMGTMAKFY-AGUYFDCRSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c22-15-5-6-18-26-27-19(29(18)11-15)20(30)28-9-13-7-12(8-14(13)10-28)16-3-1-2-4-17(16)21(23,24)25/h1-6,11-14H,7-10H2/t12?,13-,14+.
What are the key properties of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone has a molecular weight of 434.85 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is sourced from PubChem (CID 86303363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).