(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one

C23H23F6N3O2 — CID 173492536

IUPAC(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H]2CN1NC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-19-12-32(21)31-20(33)30-19/h2-6,9-11,14,19H,7-8,12-13H2,1H3,(H2,30,31,33)/t14-,19+,21-/m1/s1
InChIKeyAIVGDEMZUSSWKL-XWRIVVANSA-N
MW487.44 g/mol
LogP5.39
Rot. Bonds5

About (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one

(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one (PubChem CID 173492536) has the molecular formula C23H23F6N3O2 and a molecular weight of 487.44 g/mol. Its IUPAC name is (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one
PubChem CID173492536
Molecular FormulaC23H23F6N3O2
Molecular Weight487.44 g/mol
Exact Mass487.17
IUPAC Name(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H]2CN1NC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-19-12-32(21)31-20(33)30-19/h2-6,9-11,14,19H,7-8,12-13H2,1H3,(H2,30,31,33)/t14-,19+,21-/m1/s1
InChIKeyAIVGDEMZUSSWKL-XWRIVVANSA-N
XLogP5.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 173492911
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
CID 173472371
(11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one
CID 143245517
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
benzyl 5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-3a,6,7,7a-tetrahydro-3H-[1,3]oxazolo[4,5-b]pyridine-4-carboxylate
CID 162569068
2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245507
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
(3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
CID 15941490
ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate
CID 143245519
(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one
CID 59904908
(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one
CID 58718554

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (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) is (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H]2CN1NC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one?
The InChIKey is AIVGDEMZUSSWKL-XWRIVVANSA-N. The full InChI is InChI=1S/C23H23F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-19-12-32(21)31-20(33)30-19/h2-6,9-11,14,19H,7-8,12-13H2,1H3,(H2,30,31,33)/t14-,19+,21-/m1/s1.
What are the key properties of (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one?
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one has a molecular weight of 487.44 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 173492536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).