(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

C31H30F6N2O2 — CID 86586745

IUPAC(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
SMILESC[C@H](O[C@@H]1CC[C@H]2[C@H](C(N)=O)C[C@]1(c1ccccc1)N2Cc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H30F6N2O2/c1-19(21-14-23(30(32,33)34)16-24(15-21)31(35,36)37)41-27-13-12-26-25(28(38)40)17-29(27,22-10-6-3-7-11-22)39(26)18-20-8-4-2-5-9-20/h2-11,14-16,19,25-27H,12-13,17-18H2,1H3,(H2,38,40)/t19-,25+,26-,27+,29+/m0/s1
InChIKeyYGKIEWGDVHDSLD-VVPYMHNBSA-N
MW576.58 g/mol
LogP7.24
Rot. Bonds7

About (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

(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 (PubChem CID 86586745) has the molecular formula C31H30F6N2O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86586745
Molecular FormulaC31H30F6N2O2
Molecular Weight576.58 g/mol
Exact Mass576.22
IUPAC Name(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
SMILESC[C@H](O[C@@H]1CC[C@H]2[C@H](C(N)=O)C[C@]1(c1ccccc1)N2Cc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H30F6N2O2/c1-19(21-14-23(30(32,33)34)16-24(15-21)31(35,36)37)41-27-13-12-26-25(28(38)40)17-29(27,22-10-6-3-7-11-22)39(26)18-20-8-4-2-5-9-20/h2-11,14-16,19,25-27H,12-13,17-18H2,1H3,(H2,38,40)/t19-,25+,26-,27+,29+/m0/s1
InChIKeyYGKIEWGDVHDSLD-VVPYMHNBSA-N
XLogP7.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine
CID 87950811
(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
8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde
CID 87950787
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
(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one
CID 86586679
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate
CID 89203552
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
CID 173472371
2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 87795748
2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245507

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O[C@@H]1CC[C@H]2[C@H](C(N)=O)C[C@]1(c1ccccc1)N2Cc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is YGKIEWGDVHDSLD-VVPYMHNBSA-N. The full InChI is InChI=1S/C31H30F6N2O2/c1-19(21-14-23(30(32,33)34)16-24(15-21)31(35,36)37)41-27-13-12-26-25(28(38)40)17-29(27,22-10-6-3-7-11-22)39(26)18-20-8-4-2-5-9-20/h2-11,14-16,19,25-27H,12-13,17-18H2,1H3,(H2,38,40)/t19-,25+,26-,27+,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.58 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86586745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).