2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide

C42H48FN3O4 — CID 54503568

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1N1N=C(c2ccccc2F)C(Oc2ccc(C)cc2)C1=O
InChIInChI=1S/C42H48FN3O4/c1-9-35(50-36-25-22-28(41(5,6)10-2)26-31(36)42(7,8)11-3)39(47)44-33-18-14-15-19-34(33)46-40(48)38(49-29-23-20-27(4)21-24-29)37(45-46)30-16-12-13-17-32(30)43/h12-26,35,38H,9-11H2,1-8H3,(H,44,47)
InChIKeyYEDDFWZQJPZNJL-UHFFFAOYSA-N
MW677.86 g/mol
LogP9.50
Rot. Bonds13

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide (PubChem CID 54503568) has the molecular formula C42H48FN3O4 and a molecular weight of 677.86 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
PubChem CID54503568
Molecular FormulaC42H48FN3O4
Molecular Weight677.86 g/mol
Exact Mass677.36
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1N1N=C(c2ccccc2F)C(Oc2ccc(C)cc2)C1=O
InChIInChI=1S/C42H48FN3O4/c1-9-35(50-36-25-22-28(41(5,6)10-2)26-31(36)42(7,8)11-3)39(47)44-33-18-14-15-19-34(33)46-40(48)38(49-29-23-20-27(4)21-24-29)37(45-46)30-16-12-13-17-32(30)43/h12-26,35,38H,9-11H2,1-8H3,(H,44,47)
InChIKeyYEDDFWZQJPZNJL-UHFFFAOYSA-N
XLogP9.50
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
CID 54130787
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(3-chlorophenoxy)-3-(4-chlorophenyl)-5-oxo-4H-pyrazol-1-yl]phenyl]acetamide
CID 20680136
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide
CID 90727551
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
CID 21426824
N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
CID 90875947
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide
CID 20555349
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 3920522

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide (CID 54503568) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1N1N=C(c2ccccc2F)C(Oc2ccc(C)cc2)C1=O.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide?
The InChIKey is YEDDFWZQJPZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48FN3O4/c1-9-35(50-36-25-22-28(41(5,6)10-2)26-31(36)42(7,8)11-3)39(47)44-33-18-14-15-19-34(33)46-40(48)38(49-29-23-20-27(4)21-24-29)37(45-46)30-16-12-13-17-32(30)43/h12-26,35,38H,9-11H2,1-8H3,(H,44,47).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide has a molecular weight of 677.86 g/mol, XLogP of 9.50, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide is sourced from PubChem (CID 54503568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).