(1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one

C26H25F7N2O2 — CID 52948590

IUPAC(1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](N)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F7N2O2/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-35-23(19-9-18(34)10-20(19)24(35)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23H,9-11,34H2,1H3/t12-,18+,19-,20+,21+,22-,23+/m1/s1
InChIKeyCMHQSZGZHCBTQY-VYUYYQKWSA-N
MW530.48 g/mol
LogP5.67
Rot. Bonds4

About (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one

(1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one (PubChem CID 52948590) has the molecular formula C26H25F7N2O2 and a molecular weight of 530.48 g/mol. Its IUPAC name is (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one.

Molecular Properties

Compound Name(1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one
PubChem CID52948590
Molecular FormulaC26H25F7N2O2
Molecular Weight530.48 g/mol
Exact Mass530.18
IUPAC Name(1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](N)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F7N2O2/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-35-23(19-9-18(34)10-20(19)24(35)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23H,9-11,34H2,1H3/t12-,18+,19-,20+,21+,22-,23+/m1/s1
InChIKeyCMHQSZGZHCBTQY-VYUYYQKWSA-N
XLogP5.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one?
The IUPAC name of (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one (CID 52948590) is (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one.
What is the SMILES notation for (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one?
The canonical SMILES for (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](N)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one?
The InChIKey is CMHQSZGZHCBTQY-VYUYYQKWSA-N. The full InChI is InChI=1S/C26H25F7N2O2/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-35-23(19-9-18(34)10-20(19)24(35)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23H,9-11,34H2,1H3/t12-,18+,19-,20+,21+,22-,23+/m1/s1.
What are the key properties of (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one?
(1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one has a molecular weight of 530.48 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5aS,7S,8aR,8bS)-7-amino-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one is sourced from PubChem (CID 52948590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).