(3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

C21H22F3NO — CID 68994105

IUPAC(3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESFC(F)(F)Oc1ccc(-c2ccc([C@@H]3CC[C@H]4CCCCN43)cc2)cc1
InChIInChI=1S/C21H22F3NO/c22-21(23,24)26-19-11-8-16(9-12-19)15-4-6-17(7-5-15)20-13-10-18-3-1-2-14-25(18)20/h4-9,11-12,18,20H,1-3,10,13-14H2/t18-,20+/m1/s1
InChIKeyKYZBFDOUMJPGOM-QUCCMNQESA-N
MW361.41 g/mol
LogP5.94
Rot. Bonds3

About (3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

(3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 68994105) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is (3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID68994105
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name(3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESFC(F)(F)Oc1ccc(-c2ccc([C@@H]3CC[C@H]4CCCCN43)cc2)cc1
InChIInChI=1S/C21H22F3NO/c22-21(23,24)26-19-11-8-16(9-12-19)15-4-6-17(7-5-15)20-13-10-18-3-1-2-14-25(18)20/h4-9,11-12,18,20H,1-3,10,13-14H2/t18-,20+/m1/s1
InChIKeyKYZBFDOUMJPGOM-QUCCMNQESA-N
XLogP5.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.41
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 68994105) is (3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is FC(F)(F)Oc1ccc(-c2ccc([C@@H]3CC[C@H]4CCCCN43)cc2)cc1.
What is the InChIKey of (3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is KYZBFDOUMJPGOM-QUCCMNQESA-N. The full InChI is InChI=1S/C21H22F3NO/c22-21(23,24)26-19-11-8-16(9-12-19)15-4-6-17(7-5-15)20-13-10-18-3-1-2-14-25(18)20/h4-9,11-12,18,20H,1-3,10,13-14H2/t18-,20+/m1/s1.
What are the key properties of (3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
(3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 361.41 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 68994105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).