(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one

C22H21F6NO2 — CID 71718963

IUPAC(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one
SMILESO=C1CCC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CN1
InChIInChI=1S/C22H21F6NO2/c23-21(24,25)17-9-15(10-18(11-17)22(26,27)28)12-31-14-20(16-5-2-1-3-6-16)8-4-7-19(30)29-13-20/h1-3,5-6,9-11H,4,7-8,12-14H2,(H,29,30)/t20-/m1/s1
InChIKeyIMIUEPWPBOREDD-HXUWFJFHSA-N
MW445.40 g/mol
LogP5.48
Rot. Bonds5

About (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one

(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one (PubChem CID 71718963) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one.

Molecular Properties

Compound Name(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one
PubChem CID71718963
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one
SMILESO=C1CCC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CN1
InChIInChI=1S/C22H21F6NO2/c23-21(24,25)17-9-15(10-18(11-17)22(26,27)28)12-31-14-20(16-5-2-1-3-6-16)8-4-7-19(30)29-13-20/h1-3,5-6,9-11H,4,7-8,12-14H2,(H,29,30)/t20-/m1/s1
InChIKeyIMIUEPWPBOREDD-HXUWFJFHSA-N
XLogP5.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-N-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-acetamide
CID 10173872
(5S,6S,7S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-7-methylazepan-2-one
CID 11983278
(4R,5S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-1-methylazepan-2-one
CID 44412159
(5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)azepan-2-one
CID 44412207
(4R,5S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)azepan-2-one
CID 44412225
(5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1-methylazepan-2-one
CID 44412226
(3R,5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1,3-dimethylazepan-2-one
CID 44412373
(5S,6S,7S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1,7-dimethylazepan-2-one
CID 44412374
(3R,5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-3-methylazepan-2-one
CID 44412445
(4R,5S,7R)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-1,7-dimethylazepan-2-one
CID 44412453
(4R,5S,7R)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-7-methylazepan-2-one
CID 44412493
(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
CID 11561036

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one?
The IUPAC name of (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one (CID 71718963) is (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one.
What is the SMILES notation for (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one?
The canonical SMILES for (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one is O=C1CCC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CN1.
What is the InChIKey of (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one?
The InChIKey is IMIUEPWPBOREDD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21F6NO2/c23-21(24,25)17-9-15(10-18(11-17)22(26,27)28)12-31-14-20(16-5-2-1-3-6-16)8-4-7-19(30)29-13-20/h1-3,5-6,9-11H,4,7-8,12-14H2,(H,29,30)/t20-/m1/s1.
What are the key properties of (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one?
(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one has a molecular weight of 445.40 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one is sourced from PubChem (CID 71718963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).