(5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one

C23H22F7NO2 — CID 11983278

IUPAC(5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one
SMILESC[C@@H]1NC(=O)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H22F7NO2/c1-12-21(14-3-5-18(24)6-4-14)19(7-8-20(32)31-12)33-13(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h3-6,9-13,19,21H,7-8H2,1-2H3,(H,31,32)/t12-,13+,19-,21+/m0/s1
InChIKeyYFKDOMJVBVEBIG-YMPJLZLPSA-N
MW477.42 g/mol
LogP6.39
Rot. Bonds4

About (5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one

(5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one (PubChem CID 11983278) has the molecular formula C23H22F7NO2 and a molecular weight of 477.42 g/mol. Its IUPAC name is (5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one.

Molecular Properties

Compound Name(5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one
PubChem CID11983278
Molecular FormulaC23H22F7NO2
Molecular Weight477.42 g/mol
Exact Mass477.15
IUPAC Name(5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one
SMILESC[C@@H]1NC(=O)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H22F7NO2/c1-12-21(14-3-5-18(24)6-4-14)19(7-8-20(32)31-12)33-13(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h3-6,9-13,19,21H,7-8H2,1-2H3,(H,31,32)/t12-,13+,19-,21+/m0/s1
InChIKeyYFKDOMJVBVEBIG-YMPJLZLPSA-N
XLogP6.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one?
The IUPAC name of (5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one (CID 11983278) is (5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one.
What is the SMILES notation for (5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one?
The canonical SMILES for (5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one is C[C@@H]1NC(=O)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one?
The InChIKey is YFKDOMJVBVEBIG-YMPJLZLPSA-N. The full InChI is InChI=1S/C23H22F7NO2/c1-12-21(14-3-5-18(24)6-4-14)19(7-8-20(32)31-12)33-13(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h3-6,9-13,19,21H,7-8H2,1-2H3,(H,31,32)/t12-,13+,19-,21+/m0/s1.
What are the key properties of (5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one?
(5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one has a molecular weight of 477.42 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-7-methylazepan-2-one is sourced from PubChem (CID 11983278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).