1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione

C52H42F6N2O7 — CID 123789948

IUPAC1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione
SMILESCc1ccc(Cc2ccccc2C(=O)CCC(=O)c2ccccc2COc2ccc(C)c(C(=O)CCC(=O)c3ccccc3C(F)(F)F)n2)cc1C(=O)CCC(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C52H42F6N2O7/c1-31-17-19-33(29-39(31)45(64)23-25-47(66)50-41(52(56,57)58)16-9-27-59-50)28-34-10-3-5-12-36(34)42(61)20-21-43(62)37-13-6-4-11-35(37)30-67-48-26-18-32(2)49(60-48)46(65)24-22-44(63)38-14-7-8-15-40(38)51(53,54)55/h3-19,26-27,29H,20-25,28,30H2,1-2H3
InChIKeyMRQSTJBDQSYJIK-UHFFFAOYSA-N
MW920.90 g/mol
LogP11.84
Rot. Bonds20

About 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione

1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione (PubChem CID 123789948) has the molecular formula C52H42F6N2O7 and a molecular weight of 920.90 g/mol. Its IUPAC name is 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione
PubChem CID123789948
Molecular FormulaC52H42F6N2O7
Molecular Weight920.90 g/mol
Exact Mass920.29
IUPAC Name1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione
SMILESCc1ccc(Cc2ccccc2C(=O)CCC(=O)c2ccccc2COc2ccc(C)c(C(=O)CCC(=O)c3ccccc3C(F)(F)F)n2)cc1C(=O)CCC(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C52H42F6N2O7/c1-31-17-19-33(29-39(31)45(64)23-25-47(66)50-41(52(56,57)58)16-9-27-59-50)28-34-10-3-5-12-36(34)42(61)20-21-43(62)37-13-6-4-11-35(37)30-67-48-26-18-32(2)49(60-48)46(65)24-22-44(63)38-14-7-8-15-40(38)51(53,54)55/h3-19,26-27,29H,20-25,28,30H2,1-2H3
InChIKeyMRQSTJBDQSYJIK-UHFFFAOYSA-N
XLogP11.84
TPSA137.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.90
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione with MolForge

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Related Compounds

Bis{1-[4-(benzyloxy)phenyl]-4,4,4-trifluorobutane-1,3-dionato(1-)}dipyridinecobalt(II)
CID 139082227
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-5'-(furan-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908886
6,6'-(4,4'-Di-tert-butyl-5,5'-di(furan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908925
[6-[2-(5-Ethylpyridin-2-yl)ethoxy]naphthalen-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 10230869
2,6-dimethyl-N-[(3S)-3-[4-[(R)-(6-methylpyridin-2-yl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11181187
2,6-Dimethyl-N-(3-{4-[(6-methyl-pyridin-2-yloxy)-(4-trifluoromethyl-phenyl)-methyl]-piperidin-1-yl}-butyl)-4-pyridin-4-yl-benzamide
CID 11215803
2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11331101
5-[4-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxamide
CID 16048250
2,6-dimethyl-N-[(3R)-3-[4-[(R)-(6-methylpyridin-2-yl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 57563142
Ethyl 6-[2-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862397
6-[2-[5-(Trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862434
2-[6-(4-Fluorophenoxy)-3-pyridinyl]-1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073428

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione?
The IUPAC name of 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione (CID 123789948) is 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione.
What is the SMILES notation for 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione?
The canonical SMILES for 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione is Cc1ccc(Cc2ccccc2C(=O)CCC(=O)c2ccccc2COc2ccc(C)c(C(=O)CCC(=O)c3ccccc3C(F)(F)F)n2)cc1C(=O)CCC(=O)c1ncccc1C(F)(F)F.
What is the InChIKey of 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione?
The InChIKey is MRQSTJBDQSYJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42F6N2O7/c1-31-17-19-33(29-39(31)45(64)23-25-47(66)50-41(52(56,57)58)16-9-27-59-50)28-34-10-3-5-12-36(34)42(61)20-21-43(62)37-13-6-4-11-35(37)30-67-48-26-18-32(2)49(60-48)46(65)24-22-44(63)38-14-7-8-15-40(38)51(53,54)55/h3-19,26-27,29H,20-25,28,30H2,1-2H3.
What are the key properties of 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione?
1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione has a molecular weight of 920.90 g/mol, XLogP of 11.84, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-methyl-6-[4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]-2-pyridinyl]oxymethyl]phenyl]-4-[2-[[4-methyl-3-[4-oxo-4-[3-(trifluoromethyl)-2-pyridinyl]butanoyl]phenyl]methyl]phenyl]butane-1,4-dione is sourced from PubChem (CID 123789948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).