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

C22H21F6NO2 — CID 71716527

IUPAC(6S)-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-/m0/s1
InChIKeyIMIUEPWPBOREDD-FQEVSTJZSA-N
MW445.40 g/mol
LogP5.48
Rot. Bonds5

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

(6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one (PubChem CID 71716527) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is (6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one.

Molecular Properties

Compound Name(6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one
PubChem CID71716527
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name(6S)-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-/m0/s1
InChIKeyIMIUEPWPBOREDD-FQEVSTJZSA-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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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one?
The IUPAC name of (6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one (CID 71716527) is (6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one.
What is the SMILES notation for (6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one?
The canonical SMILES for (6S)-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 (6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one?
The InChIKey is IMIUEPWPBOREDD-FQEVSTJZSA-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-/m0/s1.
What are the key properties of (6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one?
(6S)-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 (6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one is sourced from PubChem (CID 71716527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).