(11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one

C27H30F6N2O2 — CID 143245517

IUPAC(11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCCC2CC(=O)NCCN1C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F6N2O2/c1-18(20-13-22(26(28,29)30)15-23(14-20)27(31,32)33)37-17-25(21-7-3-2-4-8-21)9-5-6-19-12-24(36)34-10-11-35(25)16-19/h2-4,7-8,13-15,18-19H,5-6,9-12,16-17H2,1H3,(H,34,36)/t18-,19?,25-/m1/s1
InChIKeyFPJYJTBGHQOBPC-YJKVVGKESA-N
MW528.54 g/mol
LogP6.32
Rot. Bonds5

About (11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one

(11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one (PubChem CID 143245517) has the molecular formula C27H30F6N2O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is (11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one.

Molecular Properties

Compound Name(11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one
PubChem CID143245517
Molecular FormulaC27H30F6N2O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name(11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCCC2CC(=O)NCCN1C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F6N2O2/c1-18(20-13-22(26(28,29)30)15-23(14-20)27(31,32)33)37-17-25(21-7-3-2-4-8-21)9-5-6-19-12-24(36)34-10-11-35(25)16-19/h2-4,7-8,13-15,18-19H,5-6,9-12,16-17H2,1H3,(H,34,36)/t18-,19?,25-/m1/s1
InChIKeyFPJYJTBGHQOBPC-YJKVVGKESA-N
XLogP6.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.32
H-Bond Donors ≤ 51
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
(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-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 173492911
(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
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol
CID 58754784
(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
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
CID 129287588
(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
(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
1-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-3-yl]imidazolidin-2-one
CID 10152350
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
CID 173472371
(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

Frequently Asked Questions

What is the IUPAC name of (11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one?
The IUPAC name of (11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one (CID 143245517) is (11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one.
What is the SMILES notation for (11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one?
The canonical SMILES for (11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one is C[C@@H](OC[C@@]1(c2ccccc2)CCCC2CC(=O)NCCN1C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one?
The InChIKey is FPJYJTBGHQOBPC-YJKVVGKESA-N. The full InChI is InChI=1S/C27H30F6N2O2/c1-18(20-13-22(26(28,29)30)15-23(14-20)27(31,32)33)37-17-25(21-7-3-2-4-8-21)9-5-6-19-12-24(36)34-10-11-35(25)16-19/h2-4,7-8,13-15,18-19H,5-6,9-12,16-17H2,1H3,(H,34,36)/t18-,19?,25-/m1/s1.
What are the key properties of (11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one?
(11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one has a molecular weight of 528.54 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one is sourced from PubChem (CID 143245517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).