11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one

C27H33F3N2O — CID 176667109

IUPAC11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one
SMILESO=C1C2CN(CCCc3ccccc3)CCCC2CCCN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H33F3N2O/c28-27(29,30)24-14-12-22(13-15-24)19-32-18-6-11-23-10-5-17-31(20-25(23)26(32)33)16-4-9-21-7-2-1-3-8-21/h1-3,7-8,12-15,23,25H,4-6,9-11,16-20H2
InChIKeyMMWAAUVJDIYOEG-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.79
Rot. Bonds6

About 11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one

11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one (PubChem CID 176667109) has the molecular formula C27H33F3N2O and a molecular weight of 458.57 g/mol. Its IUPAC name is 11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one.

Molecular Properties

Compound Name11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one
PubChem CID176667109
Molecular FormulaC27H33F3N2O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one
SMILESO=C1C2CN(CCCc3ccccc3)CCCC2CCCN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H33F3N2O/c28-27(29,30)24-14-12-22(13-15-24)19-32-18-6-11-23-10-5-17-31(20-25(23)26(32)33)16-4-9-21-7-2-1-3-8-21/h1-3,7-8,12-15,23,25H,4-6,9-11,16-20H2
InChIKeyMMWAAUVJDIYOEG-UHFFFAOYSA-N
XLogP5.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one?
The IUPAC name of 11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one (CID 176667109) is 11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one.
What is the SMILES notation for 11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one?
The canonical SMILES for 11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one is O=C1C2CN(CCCc3ccccc3)CCCC2CCCN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one?
The InChIKey is MMWAAUVJDIYOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O/c28-27(29,30)24-14-12-22(13-15-24)19-32-18-6-11-23-10-5-17-31(20-25(23)26(32)33)16-4-9-21-7-2-1-3-8-21/h1-3,7-8,12-15,23,25H,4-6,9-11,16-20H2.
What are the key properties of 11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one?
11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one has a molecular weight of 458.57 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one is sourced from PubChem (CID 176667109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).