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

C31H28F7N5O — CID 86586779

IUPAC(1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane
SMILESC[C@H](O[C@@H]1CC[C@@H]2N(Cc3ccccc3)[C@@]1(c1ccccc1)C[C@@]2(F)c1nn[nH]n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H28F7N5O/c1-19(21-14-23(30(33,34)35)16-24(15-21)31(36,37)38)44-26-13-12-25-28(32,27-39-41-42-40-27)18-29(26,22-10-6-3-7-11-22)43(25)17-20-8-4-2-5-9-20/h2-11,14-16,19,25-26H,12-13,17-18H2,1H3,(H,39,40,41,42)/t19-,25-,26+,28-,29+/m0/s1
InChIKeyFBRSKVIBLBQDMJ-OKHIHNJVSA-N
MW619.59 g/mol
LogP7.51
Rot. Bonds7

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

(1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 86586779) has the molecular formula C31H28F7N5O and a molecular weight of 619.59 g/mol. Its IUPAC name is (1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane
PubChem CID86586779
Molecular FormulaC31H28F7N5O
Molecular Weight619.59 g/mol
Exact Mass619.22
IUPAC Name(1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane
SMILESC[C@H](O[C@@H]1CC[C@@H]2N(Cc3ccccc3)[C@@]1(c1ccccc1)C[C@@]2(F)c1nn[nH]n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H28F7N5O/c1-19(21-14-23(30(33,34)35)16-24(15-21)31(36,37)38)44-26-13-12-25-28(32,27-39-41-42-40-27)18-29(26,22-10-6-3-7-11-22)43(25)17-20-8-4-2-5-9-20/h2-11,14-16,19,25-26H,12-13,17-18H2,1H3,(H,39,40,41,42)/t19-,25-,26+,28-,29+/m0/s1
InChIKeyFBRSKVIBLBQDMJ-OKHIHNJVSA-N
XLogP7.51
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

(1R,2R,5S,6R)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide
CID 86586745
(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
(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one
CID 86586679
(6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine
CID 87950811
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11641619
8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde
CID 87950787
[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol
CID 143245533
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate
CID 58723326
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine
CID 59693676
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one
CID 173492536
(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one
CID 59904908
(3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 87488858

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane (CID 86586779) is (1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane is C[C@H](O[C@@H]1CC[C@@H]2N(Cc3ccccc3)[C@@]1(c1ccccc1)C[C@@]2(F)c1nn[nH]n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is FBRSKVIBLBQDMJ-OKHIHNJVSA-N. The full InChI is InChI=1S/C31H28F7N5O/c1-19(21-14-23(30(33,34)35)16-24(15-21)31(36,37)38)44-26-13-12-25-28(32,27-39-41-42-40-27)18-29(26,22-10-6-3-7-11-22)43(25)17-20-8-4-2-5-9-20/h2-11,14-16,19,25-26H,12-13,17-18H2,1H3,(H,39,40,41,42)/t19-,25-,26+,28-,29+/m0/s1.
What are the key properties of (1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane?
(1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 619.59 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 86586779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).