1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

C29H28BrF3N2O3 — CID 90200686

IUPAC1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=C(O)N(C1CN2CCC1CC2)[C@@H](c1ccccc1)c1cccc(OCc2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C29H28BrF3N2O3/c30-25-10-9-19(15-24(25)29(31,32)33)18-38-23-8-4-7-22(16-23)27(21-5-2-1-3-6-21)35(28(36)37)26-17-34-13-11-20(26)12-14-34/h1-10,15-16,20,26-27H,11-14,17-18H2,(H,36,37)/t26?,27-/m0/s1
InChIKeyHAQKBCZOUVKDBN-GEVKEYJPSA-N
MW589.45 g/mol
LogP7.21
Rot. Bonds7

About 1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90200686) has the molecular formula C29H28BrF3N2O3 and a molecular weight of 589.45 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
PubChem CID90200686
Molecular FormulaC29H28BrF3N2O3
Molecular Weight589.45 g/mol
Exact Mass588.12
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=C(O)N(C1CN2CCC1CC2)[C@@H](c1ccccc1)c1cccc(OCc2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C29H28BrF3N2O3/c30-25-10-9-19(15-24(25)29(31,32)33)18-38-23-8-4-7-22(16-23)27(21-5-2-1-3-6-21)35(28(36)37)26-17-34-13-11-20(26)12-14-34/h1-10,15-16,20,26-27H,11-14,17-18H2,(H,36,37)/t26?,27-/m0/s1
InChIKeyHAQKBCZOUVKDBN-GEVKEYJPSA-N
XLogP7.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.45
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200763
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200762
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200625
1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256733
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200731
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256684
1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71257111
3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256697
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256781
1-[(3-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3676812
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90198078

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90200686) is 1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is O=C(O)N(C1CN2CCC1CC2)[C@@H](c1ccccc1)c1cccc(OCc2ccc(Br)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The InChIKey is HAQKBCZOUVKDBN-GEVKEYJPSA-N. The full InChI is InChI=1S/C29H28BrF3N2O3/c30-25-10-9-19(15-24(25)29(31,32)33)18-38-23-8-4-7-22(16-23)27(21-5-2-1-3-6-21)35(28(36)37)26-17-34-13-11-20(26)12-14-34/h1-10,15-16,20,26-27H,11-14,17-18H2,(H,36,37)/t26?,27-/m0/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 589.45 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90200686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).