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

C22H18F6N4O — CID 86303515

IUPAC[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone
SMILESO=C(c1nnc2ccc(C(F)(F)F)cn12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H18F6N4O/c23-21(24,25)15-5-6-18-29-30-19(32(18)11-15)20(33)31-9-13-7-12(8-14(13)10-31)16-3-1-2-4-17(16)22(26,27)28/h1-6,11-14H,7-10H2/t12?,13-,14+
InChIKeySIXOKTAQWQVJHY-AGUYFDCRSA-N
MW468.40 g/mol
LogP5.03
Rot. Bonds2

About [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(trifluoromethyl)-[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-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone (PubChem CID 86303515) has the molecular formula C22H18F6N4O and a molecular weight of 468.40 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-(trifluoromethyl)-[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-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone
PubChem CID86303515
Molecular FormulaC22H18F6N4O
Molecular Weight468.40 g/mol
Exact Mass468.14
IUPAC Name[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone
SMILESO=C(c1nnc2ccc(C(F)(F)F)cn12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H18F6N4O/c23-21(24,25)15-5-6-18-29-30-19(32(18)11-15)20(33)31-9-13-7-12(8-14(13)10-31)16-3-1-2-4-17(16)22(26,27)28/h1-6,11-14H,7-10H2/t12?,13-,14+
InChIKeySIXOKTAQWQVJHY-AGUYFDCRSA-N
XLogP5.03
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(trifluoromethyl)-[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-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone (CID 86303515) is [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(trifluoromethyl)-[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-(trifluoromethyl)-[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-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone is O=C(c1nnc2ccc(C(F)(F)F)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-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone?
The InChIKey is SIXOKTAQWQVJHY-AGUYFDCRSA-N. The full InChI is InChI=1S/C22H18F6N4O/c23-21(24,25)15-5-6-18-29-30-19(32(18)11-15)20(33)31-9-13-7-12(8-14(13)10-31)16-3-1-2-4-17(16)22(26,27)28/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-(trifluoromethyl)-[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-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone has a molecular weight of 468.40 g/mol, XLogP of 5.03, 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-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone is sourced from PubChem (CID 86303515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).