2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane

C25H25F6N5O — CID 22724605

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
SMILESCC(OC1CCC2NC1(c1ccccc1)CC2c1nnnn1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F6N5O/c1-14(15-10-17(24(26,27)28)12-18(11-15)25(29,30)31)37-21-9-8-20-19(22-33-34-35-36(22)2)13-23(21,32-20)16-6-4-3-5-7-16/h3-7,10-12,14,19-21,32H,8-9,13H2,1-2H3
InChIKeyBWAMRYBZFXESAA-UHFFFAOYSA-N
MW525.50 g/mol
LogP5.53
Rot. Bonds5

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane (PubChem CID 22724605) has the molecular formula C25H25F6N5O and a molecular weight of 525.50 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
PubChem CID22724605
Molecular FormulaC25H25F6N5O
Molecular Weight525.50 g/mol
Exact Mass525.20
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
SMILESCC(OC1CCC2NC1(c1ccccc1)CC2c1nnnn1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F6N5O/c1-14(15-10-17(24(26,27)28)12-18(11-15)25(29,30)31)37-21-9-8-20-19(22-33-34-35-36(22)2)13-23(21,32-20)16-6-4-3-5-7-16/h3-7,10-12,14,19-21,32H,8-9,13H2,1-2H3
InChIKeyBWAMRYBZFXESAA-UHFFFAOYSA-N
XLogP5.53
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane (CID 22724605) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane is CC(OC1CCC2NC1(c1ccccc1)CC2c1nnnn1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane?
The InChIKey is BWAMRYBZFXESAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O/c1-14(15-10-17(24(26,27)28)12-18(11-15)25(29,30)31)37-21-9-8-20-19(22-33-34-35-36(22)2)13-23(21,32-20)16-6-4-3-5-7-16/h3-7,10-12,14,19-21,32H,8-9,13H2,1-2H3.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane?
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane has a molecular weight of 525.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 22724605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).