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

C27H27Cl2F6N5O3 — CID 3904805

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27Cl2F6N5O3/c1-25(2,3)21-13-22(40(38-21)18-5-6-19(28)20(29)12-18)37-23(41)14-39(7-8-43-4)24(42)36-17-10-15(26(30,31)32)9-16(11-17)27(33,34)35/h5-6,9-13H,7-8,14H2,1-4H3,(H,36,42)(H,37,41)
InChIKeyMYOZTKGOMCLMGF-UHFFFAOYSA-N
MW654.44 g/mol
LogP7.63
Rot. Bonds8

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

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 3904805) has the molecular formula C27H27Cl2F6N5O3 and a molecular weight of 654.44 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
PubChem CID3904805
Molecular FormulaC27H27Cl2F6N5O3
Molecular Weight654.44 g/mol
Exact Mass653.14
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27Cl2F6N5O3/c1-25(2,3)21-13-22(40(38-21)18-5-6-19(28)20(29)12-18)37-23(41)14-39(7-8-43-4)24(42)36-17-10-15(26(30,31)32)9-16(11-17)27(33,34)35/h5-6,9-13H,7-8,14H2,1-4H3,(H,36,42)(H,37,41)
InChIKeyMYOZTKGOMCLMGF-UHFFFAOYSA-N
XLogP7.63
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.44
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 45488207
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 1052694
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-ethylamino]acetamide
CID 1062118
2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3316870
2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 3344664
2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3376227
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3413472
N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 3538057
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide
CID 3552505
N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 3935494
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 3953961
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3961615

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (CID 3904805) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is MYOZTKGOMCLMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F6N5O3/c1-25(2,3)21-13-22(40(38-21)18-5-6-19(28)20(29)12-18)37-23(41)14-39(7-8-43-4)24(42)36-17-10-15(26(30,31)32)9-16(11-17)27(33,34)35/h5-6,9-13H,7-8,14H2,1-4H3,(H,36,42)(H,37,41).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 654.44 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 3904805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).