US11407721, Example 8

C25H20Br2F3NO3 — CID 86281252

IUPAC(2R,5S,6R)-5,6-bis(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]morpholin-3-one
SMILESCN1[C@H]([C@H](O[C@@H](C1=O)CC2=CC=C(C=C2)OC(F)(F)F)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br
InChIInChI=1S/C25H20Br2F3NO3/c1-31-22(16-4-8-18(26)9-5-16)23(17-6-10-19(27)11-7-17)33-21(24(31)32)14-15-2-12-20(13-3-15)34-25(28,29)30/h2-13,21-23H,14H2,1H3/t21-,22+,23-/m1/s1
InChIKeyHYNGBJAFVPKRRJ-XPWALMASSA-N
MW599.20 g/mol
LogP7.00
Rot. Bonds5

About US11407721, Example 8

US11407721, Example 8 (PubChem CID 86281252) has the molecular formula C25H20Br2F3NO3 and a molecular weight of 599.20 g/mol. Its IUPAC name is (2R,5S,6R)-5,6-bis(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]morpholin-3-one.

Molecular Properties

Compound NameUS11407721, Example 8
PubChem CID86281252
Molecular FormulaC25H20Br2F3NO3
Molecular Weight599.20 g/mol
Exact Mass598.97
IUPAC Name(2R,5S,6R)-5,6-bis(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]morpholin-3-one
SMILESCN1[C@H]([C@H](O[C@@H](C1=O)CC2=CC=C(C=C2)OC(F)(F)F)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br
InChIInChI=1S/C25H20Br2F3NO3/c1-31-22(16-4-8-18(26)9-5-16)23(17-6-10-19(27)11-7-17)33-21(24(31)32)14-15-2-12-20(13-3-15)34-25(28,29)30/h2-13,21-23H,14H2,1H3/t21-,22+,23-/m1/s1
InChIKeyHYNGBJAFVPKRRJ-XPWALMASSA-N
XLogP7.00
TPSA38.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity673

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.20
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2s,5r,6s)-2-Benzyl-5,6-Bis(4-Bromophenyl)-4-Methylmorpholin-3-One
CID 71305070
3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one
CID 90644128
3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one
CID 90644129
(2R,5S,6R)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
CID 71663332
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-bromophenyl)methyl]-4-methylmorpholin-3-one
CID 71663333
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one
CID 71663334
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one
CID 71663335
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one
CID 71663336
1-[4-[Bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 86271452
1-[4-[Bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 127030294
1-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone
CID 127031823
1-[4-[Bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone
CID 127031824

Frequently Asked Questions

What is the IUPAC name of US11407721, Example 8?
The IUPAC name of US11407721, Example 8 (CID 86281252) is (2R,5S,6R)-5,6-bis(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]morpholin-3-one.
What is the SMILES notation for US11407721, Example 8?
The canonical SMILES for US11407721, Example 8 is CN1[C@H]([C@H](O[C@@H](C1=O)CC2=CC=C(C=C2)OC(F)(F)F)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br.
What is the InChIKey of US11407721, Example 8?
The InChIKey is HYNGBJAFVPKRRJ-XPWALMASSA-N. The full InChI is InChI=1S/C25H20Br2F3NO3/c1-31-22(16-4-8-18(26)9-5-16)23(17-6-10-19(27)11-7-17)33-21(24(31)32)14-15-2-12-20(13-3-15)34-25(28,29)30/h2-13,21-23H,14H2,1H3/t21-,22+,23-/m1/s1.
What are the key properties of US11407721, Example 8?
US11407721, Example 8 has a molecular weight of 599.20 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US11407721, Example 8 is sourced from PubChem (CID 86281252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).