(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one

C26H28F6N2O3 — CID 147696769

IUPAC(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCN2CCOCCN1CC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O3/c1-18(19-13-21(25(27,28)29)15-22(14-19)26(30,31)32)37-17-24(20-5-3-2-4-6-20)7-8-33-9-11-36-12-10-34(24)16-23(33)35/h2-6,13-15,18H,7-12,16-17H2,1H3/t18-,24-/m1/s1
InChIKeyGSBBQBNBTDJVQS-HOYKHHGWSA-N
MW530.51 g/mol
LogP5.26
Rot. Bonds5

About (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one

(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one (PubChem CID 147696769) has the molecular formula C26H28F6N2O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one.

Molecular Properties

Compound Name(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one
PubChem CID147696769
Molecular FormulaC26H28F6N2O3
Molecular Weight530.51 g/mol
Exact Mass530.20
IUPAC Name(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCN2CCOCCN1CC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O3/c1-18(19-13-21(25(27,28)29)15-22(14-19)26(30,31)32)37-17-24(20-5-3-2-4-6-20)7-8-33-9-11-36-12-10-34(24)16-23(33)35/h2-6,13-15,18H,7-12,16-17H2,1H3/t18-,24-/m1/s1
InChIKeyGSBBQBNBTDJVQS-HOYKHHGWSA-N
XLogP5.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol
CID 58754784
(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
(11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one
CID 143245379
(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
(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]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol
CID 143245533
(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
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
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
(3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile
CID 126545187
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
CID 173472371

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one?
The IUPAC name of (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one (CID 147696769) is (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one.
What is the SMILES notation for (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one?
The canonical SMILES for (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one is C[C@@H](OC[C@@]1(c2ccccc2)CCN2CCOCCN1CC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one?
The InChIKey is GSBBQBNBTDJVQS-HOYKHHGWSA-N. The full InChI is InChI=1S/C26H28F6N2O3/c1-18(19-13-21(25(27,28)29)15-22(14-19)26(30,31)32)37-17-24(20-5-3-2-4-6-20)7-8-33-9-11-36-12-10-34(24)16-23(33)35/h2-6,13-15,18H,7-12,16-17H2,1H3/t18-,24-/m1/s1.
What are the key properties of (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one?
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one has a molecular weight of 530.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one is sourced from PubChem (CID 147696769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).