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

C25H25F6N5O — CID 20722826

IUPAC(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
SMILESCC(O[C@H]1CC[C@H]2N[C@]1(c1ccccc1)C[C@@H]2c1nnnn1C)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/t14?,19-,20+,21-,23-/m0/s1
InChIKeyBWAMRYBZFXESAA-FPTVCQIWSA-N
MW525.50 g/mol
LogP5.53
Rot. Bonds5

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

(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane (PubChem CID 20722826) has the molecular formula C25H25F6N5O and a molecular weight of 525.50 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
PubChem CID20722826
Molecular FormulaC25H25F6N5O
Molecular Weight525.50 g/mol
Exact Mass525.20
IUPAC Name(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
SMILESCC(O[C@H]1CC[C@H]2N[C@]1(c1ccccc1)C[C@@H]2c1nnnn1C)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/t14?,19-,20+,21-,23-/m0/s1
InChIKeyBWAMRYBZFXESAA-FPTVCQIWSA-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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Related Compounds

2-(3,5-bis(trifluoromethyl)benzyloxy)-6-(2-methyl-2H-tetrazol-5-yl)-1-phenyl-8-aza-bicyclo[3.2.1]octane
CID 44410193
2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(2-methyl-2H-tetrazol-5-yl)-1-phenyl-8-aza-bicyclo[3.2.1]octane
CID 44410278
2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-fluoro-6-(2-methyl-2H-tetrazol-5-yl)-1-phenyl-8-aza-bicyclo[3.2.1]octane
CID 44410317
2-(3,5-bis(trifluoromethyl)benzyloxy)-6-(1-methyl-1H-tetrazol-5-yl)-1-phenyl-8-aza-bicyclo[3.2.1]octane
CID 44410194
2-(3,5-bis(trifluoromethyl)benzyloxy)-6-fluoro-6-(2-methyl-2H-tetrazol-5-yl)-1-phenyl-8-aza-bicyclo[3.2.1]octane
CID 44410283
4-((3-(1-Methyl-1H-tetrazol-5-yl)-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine
CID 58993550
[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethyl]-(1-methyl-1H-tetrazol-5-ylmethyl)-amine
CID 44368083
2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(1-methyl-1H-tetrazol-5-yl)-1-phenyl-8-aza-bicyclo[3.2.1]octane
CID 44410281
2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
CID 44410164
2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(2-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
CID 44410168
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine
CID 18984622
(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 20722825

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-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 (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane (CID 20722826) is (1S,2S,5R,6S)-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 (1S,2S,5R,6S)-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 (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane is CC(O[C@H]1CC[C@H]2N[C@]1(c1ccccc1)C[C@@H]2c1nnnn1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2S,5R,6S)-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-FPTVCQIWSA-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/t14?,19-,20+,21-,23-/m0/s1.
What are the key properties of (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(1-methyltetrazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane?
(1S,2S,5R,6S)-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 (1S,2S,5R,6S)-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 20722826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).