2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one

C27H32F3N3O2 — CID 159085935

IUPAC2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one
SMILESCCC1=NCC(=O)N1C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C27H32F3N3O2/c1-4-24-31-16-25(34)33(24)23-10-11-26(32-15-23,21-8-6-5-7-9-21)17-35-19(3)20-12-18(2)13-22(14-20)27(28,29)30/h5-9,12-14,19,23,32H,4,10-11,15-17H2,1-3H3/t19-,23?,26-/m1/s1
InChIKeyYYONRTRJJKKTIS-QXTUTYKWSA-N
MW487.57 g/mol
LogP5.39
Rot. Bonds7

About 2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one

2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one (PubChem CID 159085935) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one.

Molecular Properties

Compound Name2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one
PubChem CID159085935
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one
SMILESCCC1=NCC(=O)N1C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C27H32F3N3O2/c1-4-24-31-16-25(34)33(24)23-10-11-26(32-15-23,21-8-6-5-7-9-21)17-35-19(3)20-12-18(2)13-22(14-20)27(28,29)30/h5-9,12-14,19,23,32H,4,10-11,15-17H2,1-3H3/t19-,23?,26-/m1/s1
InChIKeyYYONRTRJJKKTIS-QXTUTYKWSA-N
XLogP5.39
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one?
The IUPAC name of 2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one (CID 159085935) is 2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one.
What is the SMILES notation for 2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one?
The canonical SMILES for 2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one is CCC1=NCC(=O)N1C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.
What is the InChIKey of 2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one?
The InChIKey is YYONRTRJJKKTIS-QXTUTYKWSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-4-24-31-16-25(34)33(24)23-10-11-26(32-15-23,21-8-6-5-7-9-21)17-35-19(3)20-12-18(2)13-22(14-20)27(28,29)30/h5-9,12-14,19,23,32H,4,10-11,15-17H2,1-3H3/t19-,23?,26-/m1/s1.
What are the key properties of 2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one?
2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one has a molecular weight of 487.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4H-imidazol-5-one is sourced from PubChem (CID 159085935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).