6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

C28H32F6N2O — CID 57431073

IUPAC6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILESFC(F)(F)c1cc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F6N2O/c29-27(30,31)20-14-19(15-21(16-20)28(32,33)34)25-18-36-12-4-6-26(36)24-17-22(7-8-23(24)25)37-13-5-11-35-9-2-1-3-10-35/h7-8,14-17,25-26H,1-6,9-13,18H2
InChIKeyYNOSYFULZBXNJA-UHFFFAOYSA-N
MW526.57 g/mol
LogP7.26
Rot. Bonds6

About 6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (PubChem CID 57431073) has the molecular formula C28H32F6N2O and a molecular weight of 526.57 g/mol. Its IUPAC name is 6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
PubChem CID57431073
Molecular FormulaC28H32F6N2O
Molecular Weight526.57 g/mol
Exact Mass526.24
IUPAC Name6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILESFC(F)(F)c1cc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F6N2O/c29-27(30,31)20-14-19(15-21(16-20)28(32,33)34)25-18-36-12-4-6-26(36)24-17-22(7-8-23(24)25)37-13-5-11-35-9-2-1-3-10-35/h7-8,14-17,25-26H,1-6,9-13,18H2
InChIKeyYNOSYFULZBXNJA-UHFFFAOYSA-N
XLogP7.26
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (CID 57431073) is 6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for 6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for 6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is FC(F)(F)c1cc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The InChIKey is YNOSYFULZBXNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2O/c29-27(30,31)20-14-19(15-21(16-20)28(32,33)34)25-18-36-12-4-6-26(36)24-17-22(7-8-23(24)25)37-13-5-11-35-9-2-1-3-10-35/h7-8,14-17,25-26H,1-6,9-13,18H2.
What are the key properties of 6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 526.57 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 57431073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).