N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

C27H32F3N5O3 — CID 4268503

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32F3N5O3/c1-18-8-6-7-9-21(18)35-23(16-22(33-35)26(2,3)4)32-24(36)17-34(14-15-38-5)25(37)31-20-12-10-19(11-13-20)27(28,29)30/h6-13,16H,14-15,17H2,1-5H3,(H,31,37)(H,32,36)
InChIKeyAEZQTGMWCHORAH-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.62
Rot. Bonds8

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

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 4268503) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
PubChem CID4268503
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32F3N5O3/c1-18-8-6-7-9-21(18)35-23(16-22(33-35)26(2,3)4)32-24(36)17-34(14-15-38-5)25(37)31-20-12-10-19(11-13-20)27(28,29)30/h6-13,16H,14-15,17H2,1-5H3,(H,31,37)(H,32,36)
InChIKeyAEZQTGMWCHORAH-UHFFFAOYSA-N
XLogP5.62
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3990246
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3984227
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 3993545
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42735942
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl(phenylcarbamoyl)amino]acetamide
CID 5218246
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4238620
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4650661
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4011807
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]acetamide
CID 4036978
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 5106390
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-propylamino]acetamide
CID 3575002
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(2-methylphenyl)carbamoyl]amino]acetamide
CID 3642057

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 4268503) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The InChIKey is AEZQTGMWCHORAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-18-8-6-7-9-21(18)35-23(16-22(33-35)26(2,3)4)32-24(36)17-34(14-15-38-5)25(37)31-20-12-10-19(11-13-20)27(28,29)30/h6-13,16H,14-15,17H2,1-5H3,(H,31,37)(H,32,36).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 531.58 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 4268503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).