[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol

C25H31F4N3O4 — CID 143013253

IUPAC[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol
SMILESC=O.CO.Cc1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C23H25F4N3O2.CH4O.CH2O/c1-16-2-4-20(29-10-12-32-13-11-29)18(14-16)22(31)30-8-6-28(7-9-30)21-5-3-17(15-19(21)24)23(25,26)27;2*1-2/h2-5,14-15H,6-13H2,1H3;2H,1H3;1H2
InChIKeyNTICLQXIACHGOU-UHFFFAOYSA-N
MW513.53 g/mol
LogP3.38
Rot. Bonds3

About [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol

[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol (PubChem CID 143013253) has the molecular formula C25H31F4N3O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol.

Molecular Properties

Compound Name[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol
PubChem CID143013253
Molecular FormulaC25H31F4N3O4
Molecular Weight513.53 g/mol
Exact Mass513.23
IUPAC Name[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol
SMILESC=O.CO.Cc1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C23H25F4N3O2.CH4O.CH2O/c1-16-2-4-20(29-10-12-32-13-11-29)18(14-16)22(31)30-8-6-28(7-9-30)21-5-3-17(15-19(21)24)23(25,26)27;2*1-2/h2-5,14-15H,6-13H2,1H3;2H,1H3;1H2
InChIKeyNTICLQXIACHGOU-UHFFFAOYSA-N
XLogP3.38
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 11421212
2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11671119
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
2-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 69272412
ethane;(2-fluoro-5-methylphenyl)-morpholin-4-ylmethanone
CID 145081702
1-(5-methyl-2-morpholin-4-ylphenyl)ethanone
CID 117312505
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616
1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 160676351
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol?
The IUPAC name of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol (CID 143013253) is [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol.
What is the SMILES notation for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol?
The canonical SMILES for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol is C=O.CO.Cc1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1.
What is the InChIKey of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol?
The InChIKey is NTICLQXIACHGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O2.CH4O.CH2O/c1-16-2-4-20(29-10-12-32-13-11-29)18(14-16)22(31)30-8-6-28(7-9-30)21-5-3-17(15-19(21)24)23(25,26)27;2*1-2/h2-5,14-15H,6-13H2,1H3;2H,1H3;1H2.
What are the key properties of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol?
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol has a molecular weight of 513.53 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol is sourced from PubChem (CID 143013253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).