(3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole

C21H22F3N — CID 56953948

IUPAC(3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole
SMILESC[C@]12[C@H](CC[C@H]1c1ccccc1)CCN2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N/c1-20-16(9-12-19(20)15-5-3-2-4-6-15)13-14-25(20)18-10-7-17(8-11-18)21(22,23)24/h2-8,10-11,16,19H,9,12-14H2,1H3/t16-,19+,20+/m1/s1
InChIKeyFVOBRSGPDPOKPC-UXPWSPDFSA-N
MW345.41 g/mol
LogP5.87
Rot. Bonds2

About (3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole

(3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole (PubChem CID 56953948) has the molecular formula C21H22F3N and a molecular weight of 345.41 g/mol. Its IUPAC name is (3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole.

Molecular Properties

Compound Name(3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole
PubChem CID56953948
Molecular FormulaC21H22F3N
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name(3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole
SMILESC[C@]12[C@H](CC[C@H]1c1ccccc1)CCN2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N/c1-20-16(9-12-19(20)15-5-3-2-4-6-15)13-14-25(20)18-10-7-17(8-11-18)21(22,23)24/h2-8,10-11,16,19H,9,12-14H2,1H3/t16-,19+,20+/m1/s1
InChIKeyFVOBRSGPDPOKPC-UXPWSPDFSA-N
XLogP5.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole?
The IUPAC name of (3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole (CID 56953948) is (3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole.
What is the SMILES notation for (3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole?
The canonical SMILES for (3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole is C[C@]12[C@H](CC[C@H]1c1ccccc1)CCN2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole?
The InChIKey is FVOBRSGPDPOKPC-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H22F3N/c1-20-16(9-12-19(20)15-5-3-2-4-6-15)13-14-25(20)18-10-7-17(8-11-18)21(22,23)24/h2-8,10-11,16,19H,9,12-14H2,1H3/t16-,19+,20+/m1/s1.
What are the key properties of (3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole?
(3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole has a molecular weight of 345.41 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole is sourced from PubChem (CID 56953948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).