2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane

C22H27F6N5OS — CID 20722929

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane
SMILESCCN1C2CCC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C1(C)CC2c1nnn(CSC)n1
InChIInChI=1S/C22H27F6N5OS/c1-4-32-17-5-6-18(20(32,2)10-16(17)19-29-31-33(30-19)12-35-3)34-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-9,16-18H,4-6,10-12H2,1-3H3
InChIKeyLALSZZOSZOCGJV-UHFFFAOYSA-N
MW523.55 g/mol
LogP5.35
Rot. Bonds7

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane (PubChem CID 20722929) has the molecular formula C22H27F6N5OS and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane
PubChem CID20722929
Molecular FormulaC22H27F6N5OS
Molecular Weight523.55 g/mol
Exact Mass523.18
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane
SMILESCCN1C2CCC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C1(C)CC2c1nnn(CSC)n1
InChIInChI=1S/C22H27F6N5OS/c1-4-32-17-5-6-18(20(32,2)10-16(17)19-29-31-33(30-19)12-35-3)34-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-9,16-18H,4-6,10-12H2,1-3H3
InChIKeyLALSZZOSZOCGJV-UHFFFAOYSA-N
XLogP5.35
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

tert-butyl N-[2-[5-[(1R,2R,5S,6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-yl]tetrazol-2-yl]ethyl]carbamate
CID 86586752
(6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine
CID 87950811
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 20722864
8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde
CID 87950787
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 20722865
(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one
CID 86586679
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
CID 20722868
(1R,2R,5S,6R)-8-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-phenylmethoxyethoxy]-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane
CID 86586769
2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 143517523
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 11584639
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane (CID 20722929) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane is CCN1C2CCC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C1(C)CC2c1nnn(CSC)n1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane?
The InChIKey is LALSZZOSZOCGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F6N5OS/c1-4-32-17-5-6-18(20(32,2)10-16(17)19-29-31-33(30-19)12-35-3)34-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-9,16-18H,4-6,10-12H2,1-3H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane has a molecular weight of 523.55 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 20722929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).