5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one

C49H51F3N4O5 — CID 54123082

IUPAC5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one
SMILESCCC(C)Cc1ccc(Oc2ccc(-c3ncc(OC)cn3)cc2)cc1.CCCCCCC(C(=O)c1ccc(C(=O)c2ccc(-c3ncc(OC)cn3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H27F3N2O3.C22H24N2O2/c1-3-4-5-6-7-23(27(28,29)30)25(34)20-10-8-18(9-11-20)24(33)19-12-14-21(15-13-19)26-31-16-22(35-2)17-32-26;1-4-16(2)13-17-5-9-19(10-6-17)26-20-11-7-18(8-12-20)22-23-14-21(25-3)15-24-22/h8-17,23H,3-7H2,1-2H3;5-12,14-16H,4,13H2,1-3H3
InChIKeyNPBSYCOSVCMUMW-UHFFFAOYSA-N
MW832.96 g/mol
LogP12.25
Rot. Bonds18

About 5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one

5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one (PubChem CID 54123082) has the molecular formula C49H51F3N4O5 and a molecular weight of 832.96 g/mol. Its IUPAC name is 5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one.

Molecular Properties

Compound Name5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one
PubChem CID54123082
Molecular FormulaC49H51F3N4O5
Molecular Weight832.96 g/mol
Exact Mass832.38
IUPAC Name5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one
SMILESCCC(C)Cc1ccc(Oc2ccc(-c3ncc(OC)cn3)cc2)cc1.CCCCCCC(C(=O)c1ccc(C(=O)c2ccc(-c3ncc(OC)cn3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H27F3N2O3.C22H24N2O2/c1-3-4-5-6-7-23(27(28,29)30)25(34)20-10-8-18(9-11-20)24(33)19-12-14-21(15-13-19)26-31-16-22(35-2)17-32-26;1-4-16(2)13-17-5-9-19(10-6-17)26-20-11-7-18(8-12-20)22-23-14-21(25-3)15-24-22/h8-17,23H,3-7H2,1-2H3;5-12,14-16H,4,13H2,1-3H3
InChIKeyNPBSYCOSVCMUMW-UHFFFAOYSA-N
XLogP12.25
TPSA113.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.96
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[2-(Dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 90659742
4-Trifluoromethyl-benzoic acid 4-(5-hexyl-pyrimidin-2-yl)-phenyl ester
CID 13931875
2-Fluoro-4-(5-hexyl-pyrimidin-2-yl)-benzoic acid 4-(2-ethoxy-ethyl)-2,3-difluoro-phenyl ester
CID 14495709
p-(5-Nonylpyrimidin-2-yl)-phenyl p-(trifluoromethyl)-benzoate
CID 19021184
2,3-Difluoro-4-propyl-benzoic acid 4-(5-heptyl-pyrimidin-2-yl)-phenyl ester
CID 19103780
4-(5-Dodecylpyrimidin-2-yl)phenyl 4-fluorobenzoate
CID 15332710
[(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25303157
[4-(5-Pentylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931874
[4-(5-Heptylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931876
[4-(5-Octylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931877
[4-(5-Hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate
CID 14716135
1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate
CID 14745798

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one?
The IUPAC name of 5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one (CID 54123082) is 5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one.
What is the SMILES notation for 5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one?
The canonical SMILES for 5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one is CCC(C)Cc1ccc(Oc2ccc(-c3ncc(OC)cn3)cc2)cc1.CCCCCCC(C(=O)c1ccc(C(=O)c2ccc(-c3ncc(OC)cn3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one?
The InChIKey is NPBSYCOSVCMUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3.C22H24N2O2/c1-3-4-5-6-7-23(27(28,29)30)25(34)20-10-8-18(9-11-20)24(33)19-12-14-21(15-13-19)26-31-16-22(35-2)17-32-26;1-4-16(2)13-17-5-9-19(10-6-17)26-20-11-7-18(8-12-20)22-23-14-21(25-3)15-24-22/h8-17,23H,3-7H2,1-2H3;5-12,14-16H,4,13H2,1-3H3.
What are the key properties of 5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one?
5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one has a molecular weight of 832.96 g/mol, XLogP of 12.25, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one is sourced from PubChem (CID 54123082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).