1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one

C22H22F3NO3 — CID 157123651

IUPAC1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1cccc(CC(=O)Cc2ccc(C(=O)N3CCOCC3)cc2C(F)(F)F)c1
InChIInChI=1S/C22H22F3NO3/c1-15-3-2-4-16(11-15)12-19(27)13-17-5-6-18(14-20(17)22(23,24)25)21(28)26-7-9-29-10-8-26/h2-6,11,14H,7-10,12-13H2,1H3
InChIKeyUTCOOGVCTGAHPQ-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.84
Rot. Bonds5

About 1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one

1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 157123651) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one
PubChem CID157123651
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1cccc(CC(=O)Cc2ccc(C(=O)N3CCOCC3)cc2C(F)(F)F)c1
InChIInChI=1S/C22H22F3NO3/c1-15-3-2-4-16(11-15)12-19(27)13-17-5-6-18(14-20(17)22(23,24)25)21(28)26-7-9-29-10-8-26/h2-6,11,14H,7-10,12-13H2,1H3
InChIKeyUTCOOGVCTGAHPQ-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylphenyl)-1-[5-(morpholine-4-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 142825299
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
ethane;(3-ethylphenyl)-morpholin-4-ylmethanone
CID 143725238
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
ethane;(6-methylnaphthalen-2-yl)-morpholin-4-ylmethanone
CID 143890558
2-(3-methylphenyl)-N-[1-[3-(morpholine-4-carbonyl)phenyl]pyrazol-4-yl]acetamide
CID 117079181
2-fluoro-N-[4-[3-(3-methylphenyl)-2-oxopropyl]-3-(trifluoromethyl)phenyl]benzamide
CID 153093321
[3-(3,3-dimethylbutyl)phenyl]-morpholin-4-ylmethanone
CID 147198706
[4-(3-methylphenyl)piperazin-1-yl]-[3-(morpholine-4-carbonyl)phenyl]methanone
CID 109052867
N-[(3-methylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanamide
CID 108943433
2-(3-methylphenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71796110
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one (CID 157123651) is 1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one is Cc1cccc(CC(=O)Cc2ccc(C(=O)N3CCOCC3)cc2C(F)(F)F)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is UTCOOGVCTGAHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-15-3-2-4-16(11-15)12-19(27)13-17-5-6-18(14-20(17)22(23,24)25)21(28)26-7-9-29-10-8-26/h2-6,11,14H,7-10,12-13H2,1H3.
What are the key properties of 1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one?
1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 405.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 157123651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).