1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea

C37H42FN5O3 — CID 68822364

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)CCC(=O)c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C37H42FN5O3/c1-25-5-15-31(16-6-25)43-34(24-33(41-43)37(2,3)4)40-36(46)39-30-13-7-26(8-14-30)23-27-19-21-42(22-20-27)35(45)18-17-32(44)28-9-11-29(38)12-10-28/h5-16,24,27H,17-23H2,1-4H3,(H2,39,40,46)
InChIKeyGEJJDXKQSCZAKT-UHFFFAOYSA-N
MW623.77 g/mol
LogP7.71
Rot. Bonds9

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68822364) has the molecular formula C37H42FN5O3 and a molecular weight of 623.77 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea
PubChem CID68822364
Molecular FormulaC37H42FN5O3
Molecular Weight623.77 g/mol
Exact Mass623.33
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)CCC(=O)c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C37H42FN5O3/c1-25-5-15-31(16-6-25)43-34(24-33(41-43)37(2,3)4)40-36(46)39-30-13-7-26(8-14-30)23-27-19-21-42(22-20-27)35(45)18-17-32(44)28-9-11-29(38)12-10-28/h5-16,24,27H,17-23H2,1-4H3,(H2,39,40,46)
InChIKeyGEJJDXKQSCZAKT-UHFFFAOYSA-N
XLogP7.71
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822671
1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68824877
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823361
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823022
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]piperidin-4-yl]methyl]phenyl]urea
CID 68825510
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68824129
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824248
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68824130
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68824632
4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide
CID 91358463
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68827486

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea (CID 68822364) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)CCC(=O)c4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea?
The InChIKey is GEJJDXKQSCZAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O3/c1-25-5-15-31(16-6-25)43-34(24-33(41-43)37(2,3)4)40-36(46)39-30-13-7-26(8-14-30)23-27-19-21-42(22-20-27)35(45)18-17-32(44)28-9-11-29(38)12-10-28/h5-16,24,27H,17-23H2,1-4H3,(H2,39,40,46).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 623.77 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68822364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).