4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide

C36H43ClN6O4 — CID 91515096

IUPAC4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCC(Cc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)CC2)cc1Cl
InChIInChI=1S/C36H43ClN6O4/c1-23-10-12-27(13-11-23)43-33(22-32(41-43)36(2,3)4)40-34(44)38-26-9-7-8-25(19-26)18-24-14-16-42(17-15-24)35(45)39-29-20-28(37)30(46-5)21-31(29)47-6/h7-13,19-22,24H,14-18H2,1-6H3,(H,39,45)(H2,38,40,44)
InChIKeyZAZLQCDYJNEPMR-UHFFFAOYSA-N
MW659.23 g/mol
LogP8.28
Rot. Bonds8

About 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide

4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide (PubChem CID 91515096) has the molecular formula C36H43ClN6O4 and a molecular weight of 659.23 g/mol. Its IUPAC name is 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide
PubChem CID91515096
Molecular FormulaC36H43ClN6O4
Molecular Weight659.23 g/mol
Exact Mass658.30
IUPAC Name4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCC(Cc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)CC2)cc1Cl
InChIInChI=1S/C36H43ClN6O4/c1-23-10-12-27(13-11-23)43-33(22-32(41-43)36(2,3)4)40-34(44)38-26-9-7-8-25(19-26)18-24-14-16-42(17-15-24)35(45)39-29-20-28(37)30(46-5)21-31(29)47-6/h7-13,19-22,24H,14-18H2,1-6H3,(H,39,45)(H2,38,40,44)
InChIKeyZAZLQCDYJNEPMR-UHFFFAOYSA-N
XLogP8.28
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.23
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68825904
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-[3-[[1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea
CID 68825966
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68824282
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823171
1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68825067
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-[3-[[1-(quinoxaline-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68822791
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824727
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823641
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68822350

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide (CID 91515096) is 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide is COc1cc(OC)c(NC(=O)N2CCC(Cc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)CC2)cc1Cl.
What is the InChIKey of 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide?
The InChIKey is ZAZLQCDYJNEPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN6O4/c1-23-10-12-27(13-11-23)43-33(22-32(41-43)36(2,3)4)40-34(44)38-26-9-7-8-25(19-26)18-24-14-16-42(17-15-24)35(45)39-29-20-28(37)30(46-5)21-31(29)47-6/h7-13,19-22,24H,14-18H2,1-6H3,(H,39,45)(H2,38,40,44).
What are the key properties of 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide?
4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide has a molecular weight of 659.23 g/mol, XLogP of 8.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 91515096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).