(3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one

C27H22F7NO2 — CID 101234236

IUPAC(3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one
SMILESC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(c2ccc(F)cc2)C(=O)OCCN1Cc1ccccc1
InChIInChI=1S/C27H22F7NO2/c1-17(19-13-21(26(29,30)31)15-22(14-19)27(32,33)34)25(20-7-9-23(28)10-8-20)24(36)37-12-11-35(25)16-18-5-3-2-4-6-18/h2-10,13-15,17H,11-12,16H2,1H3/t17-,25+/m1/s1
InChIKeyMCZRDOWJHGYULK-NSYGIPOTSA-N
MW525.46 g/mol
LogP6.92
Rot. Bonds5

About (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one

(3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one (PubChem CID 101234236) has the molecular formula C27H22F7NO2 and a molecular weight of 525.46 g/mol. Its IUPAC name is (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one.

Molecular Properties

Compound Name(3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one
PubChem CID101234236
Molecular FormulaC27H22F7NO2
Molecular Weight525.46 g/mol
Exact Mass525.15
IUPAC Name(3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one
SMILESC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(c2ccc(F)cc2)C(=O)OCCN1Cc1ccccc1
InChIInChI=1S/C27H22F7NO2/c1-17(19-13-21(26(29,30)31)15-22(14-19)27(32,33)34)25(20-7-9-23(28)10-8-20)24(36)37-12-11-35(25)16-18-5-3-2-4-6-18/h2-10,13-15,17H,11-12,16H2,1H3/t17-,25+/m1/s1
InChIKeyMCZRDOWJHGYULK-NSYGIPOTSA-N
XLogP6.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one with MolForge

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Related Compounds

Azd-9164
CID 44517831
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CID 57391775
[(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57400424
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate
CID 24988643
4-Methyl-2-{4'-trifluoromethyl-5-[6-trifluoromethyl-1-(4-trifluoromethyl-benzyl)-piperidin-2-yl]-biphenyl-3-yl}-pentanoic acid
CID 25268344
(alphaR)-alpha-Methyl-4'-(trifluoromethyl)-6-[(R)-alpha-(4-methylpiperidino)-4-fluorobenzyl]biphenyl-3-acetic acid
CID 53493001
6-[(4-Fluorophenyl)(4-methyl-1-piperidinyl)methyl]-a-methyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-acetic acid
CID 68414868
2-[4-[(4-Fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 68416025
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate
CID 57393500
(2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71449241
2-[4-[(4-Fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
CID 71451038
2-[4-[(3,4-Difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one?
The IUPAC name of (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one (CID 101234236) is (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one.
What is the SMILES notation for (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one?
The canonical SMILES for (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one is C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(c2ccc(F)cc2)C(=O)OCCN1Cc1ccccc1.
What is the InChIKey of (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one?
The InChIKey is MCZRDOWJHGYULK-NSYGIPOTSA-N. The full InChI is InChI=1S/C27H22F7NO2/c1-17(19-13-21(26(29,30)31)15-22(14-19)27(32,33)34)25(20-7-9-23(28)10-8-20)24(36)37-12-11-35(25)16-18-5-3-2-4-6-18/h2-10,13-15,17H,11-12,16H2,1H3/t17-,25+/m1/s1.
What are the key properties of (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one?
(3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one has a molecular weight of 525.46 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one is sourced from PubChem (CID 101234236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).