N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide

C27H31F3N4O3 — CID 3993545

IUPACN-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N4O3/c1-18-8-6-7-9-21(18)34-23(16-22(32-34)26(2,3)4)31-24(35)17-33(14-15-37-5)25(36)19-10-12-20(13-11-19)27(28,29)30/h6-13,16H,14-15,17H2,1-5H3,(H,31,35)
InChIKeyLHKRSCQEFGHVMQ-UHFFFAOYSA-N
MW516.56 g/mol
LogP5.22
Rot. Bonds8

About N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide

N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (PubChem CID 3993545) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
PubChem CID3993545
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC NameN-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N4O3/c1-18-8-6-7-9-21(18)34-23(16-22(32-34)26(2,3)4)31-24(35)17-33(14-15-37-5)25(36)19-10-12-20(13-11-19)27(28,29)30/h6-13,16H,14-15,17H2,1-5H3,(H,31,35)
InChIKeyLHKRSCQEFGHVMQ-UHFFFAOYSA-N
XLogP5.22
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4268503
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3984227
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3990246
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 1052142
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 3965671
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42735357
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42735519
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]acetamide
CID 42735531
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 4657874
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4238620
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 42735625

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (CID 3993545) is N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is LHKRSCQEFGHVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-18-8-6-7-9-21(18)34-23(16-22(32-34)26(2,3)4)31-24(35)17-33(14-15-37-5)25(36)19-10-12-20(13-11-19)27(28,29)30/h6-13,16H,14-15,17H2,1-5H3,(H,31,35).
What are the key properties of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 516.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3993545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).