tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate

C27H27F3N6O3 — CID 23633708

IUPACtert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C27H27F3N6O3/c1-26(2,3)39-24(38)20-22(33-25(34(4)5)35(20)17-12-8-6-9-13-17)32-23(37)19-16-31-36(21(19)27(28,29)30)18-14-10-7-11-15-18/h6-16H,1-5H3,(H,32,37)
InChIKeyNCUMUSJZAGJJTL-UHFFFAOYSA-N
MW540.55 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate

tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate (PubChem CID 23633708) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate
PubChem CID23633708
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Nametert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C27H27F3N6O3/c1-26(2,3)39-24(38)20-22(33-25(34(4)5)35(20)17-12-8-6-9-13-17)32-23(37)19-16-31-36(21(19)27(28,29)30)18-14-10-7-11-15-18/h6-16H,1-5H3,(H,32,37)
InChIKeyNCUMUSJZAGJJTL-UHFFFAOYSA-N
XLogP5.35
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-4-(morpholine-4-carbonyl)-N-[1-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]pyrazole-5-carboxamide
CID 165415185
Tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
CID 23633856
Tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate
CID 23634298
Tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
CID 25054925
Ethyl 5-[(4-fluorophenyl)-imidazo[1,2-a]pyrimidin-7-ylcarbamoyl]-1-methylpyrazole-4-carboxylate
CID 67388420
5-[[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid
CID 69231183
Tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate
CID 87711089
Tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate
CID 143493724
Methyl 3-[2,4-difluoro-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
CID 156093936
Methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate
CID 156640190
Methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
CID 156640197
Methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate
CID 156640201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate?
The IUPAC name of tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate (CID 23633708) is tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate is CN(C)c1nc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c(C(=O)OC(C)(C)C)n1-c1ccccc1.
What is the InChIKey of tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate?
The InChIKey is NCUMUSJZAGJJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-26(2,3)39-24(38)20-22(33-25(34(4)5)35(20)17-12-8-6-9-13-17)32-23(37)19-16-31-36(21(19)27(28,29)30)18-14-10-7-11-15-18/h6-16H,1-5H3,(H,32,37).
What are the key properties of tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate?
tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate has a molecular weight of 540.55 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate is sourced from PubChem (CID 23633708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).