[(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

C22H21ClF3N5O — CID 153359262

IUPAC[(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
SMILESO=C(c1nc2ncc(CCCl)cn2n1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H21ClF3N5O/c23-6-5-13-9-27-21-28-19(29-31(21)10-13)20(32)30-11-15-7-14(8-16(15)12-30)17-3-1-2-4-18(17)22(24,25)26/h1-4,9-10,14-16H,5-8,11-12H2/t14?,15-,16+
InChIKeyWFLXHADMHDAKSL-MQVJKMGUSA-N
MW463.89 g/mol
LogP4.19
Rot. Bonds4

About [(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

[(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 (PubChem CID 153359262) has the molecular formula C22H21ClF3N5O and a molecular weight of 463.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID153359262
Molecular FormulaC22H21ClF3N5O
Molecular Weight463.89 g/mol
Exact Mass463.14
IUPAC Name[(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
SMILESO=C(c1nc2ncc(CCCl)cn2n1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H21ClF3N5O/c23-6-5-13-9-27-21-28-19(29-31(21)10-13)20(32)30-11-15-7-14(8-16(15)12-30)17-3-1-2-4-18(17)22(24,25)26/h1-4,9-10,14-16H,5-8,11-12H2/t14?,15-,16+
InChIKeyWFLXHADMHDAKSL-MQVJKMGUSA-N
XLogP4.19
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1nc2ncc(CCCl)cn2n1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is WFLXHADMHDAKSL-MQVJKMGUSA-N. The full InChI is InChI=1S/C22H21ClF3N5O/c23-6-5-13-9-27-21-28-19(29-31(21)10-13)20(32)30-11-15-7-14(8-16(15)12-30)17-3-1-2-4-18(17)22(24,25)26/h1-4,9-10,14-16H,5-8,11-12H2/t14?,15-,16+.
What are the key properties of [(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?
[(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 has a molecular weight of 463.89 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 153359262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).