2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate

C52H53F12N5O7S — CID 160885985

IUPAC2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CC#N)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(COS(C)(=O)=O)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F6N3O2.C26H28F6N2O5S/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)37-16-24(19-5-3-2-4-6-19)8-7-23(9-10-33)15-35(24)14-22(36)34-23;1-17(18-10-20(25(27,28)29)12-21(11-18)26(30,31)32)38-16-24(19-6-4-3-5-7-19)9-8-23(15-39-40(2,36)37)14-34(24)13-22(35)33-23/h2-6,11-13,17H,7-9,14-16H2,1H3,(H,34,36);3-7,10-12,17H,8-9,13-16H2,1-2H3,(H,33,35)/t17-,23+,24-;17-,23-,24-/m11/s1
InChIKeySNQFXKQVASXZMQ-OZOKEEOLSA-N
MW1120.07 g/mol
LogP10.21
Rot. Bonds14

About 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate

2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate (PubChem CID 160885985) has the molecular formula C52H53F12N5O7S and a molecular weight of 1120.07 g/mol. Its IUPAC name is 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate
PubChem CID160885985
Molecular FormulaC52H53F12N5O7S
Molecular Weight1120.07 g/mol
Exact Mass1119.35
IUPAC Name2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CC#N)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(COS(C)(=O)=O)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F6N3O2.C26H28F6N2O5S/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)37-16-24(19-5-3-2-4-6-19)8-7-23(9-10-33)15-35(24)14-22(36)34-23;1-17(18-10-20(25(27,28)29)12-21(11-18)26(30,31)32)38-16-24(19-6-4-3-5-7-19)9-8-23(15-39-40(2,36)37)14-34(24)13-22(35)33-23/h2-6,11-13,17H,7-9,14-16H2,1H3,(H,34,36);3-7,10-12,17H,8-9,13-16H2,1-2H3,(H,33,35)/t17-,23+,24-;17-,23-,24-/m11/s1
InChIKeySNQFXKQVASXZMQ-OZOKEEOLSA-N
XLogP10.21
TPSA150.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.07
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate with MolForge

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Related Compounds

(5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 58754797
[(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
(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
bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane
CID 159480397
(11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one
CID 143245379
1-[[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 11621619
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
CID 129287588
(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
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol
CID 58754784
(11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one
CID 143245517
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11664506
4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-phenylimidazolidin-2-one
CID 22960699

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate?
The IUPAC name of 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate (CID 160885985) is 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate.
What is the SMILES notation for 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate?
The canonical SMILES for 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CC#N)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(COS(C)(=O)=O)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate?
The InChIKey is SNQFXKQVASXZMQ-OZOKEEOLSA-N. The full InChI is InChI=1S/C26H25F6N3O2.C26H28F6N2O5S/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)37-16-24(19-5-3-2-4-6-19)8-7-23(9-10-33)15-35(24)14-22(36)34-23;1-17(18-10-20(25(27,28)29)12-21(11-18)26(30,31)32)38-16-24(19-6-4-3-5-7-19)9-8-23(15-39-40(2,36)37)14-34(24)13-22(35)33-23/h2-6,11-13,17H,7-9,14-16H2,1H3,(H,34,36);3-7,10-12,17H,8-9,13-16H2,1-2H3,(H,33,35)/t17-,23+,24-;17-,23-,24-/m11/s1.
What are the key properties of 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate?
2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate has a molecular weight of 1120.07 g/mol, XLogP of 10.21, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]acetonitrile;[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl methanesulfonate is sourced from PubChem (CID 160885985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).