tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C32H35F3N8O6 — CID 131735462

IUPACtert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1
InChIInChI=1S/C32H35F3N8O6/c1-31(2,3)49-30(46)43(20-32(33,34)35)25-16-22(10-11-36-25)28-38-24(19-48-28)27(44)37-23-17-40(4)39-26(23)42-13-12-41(29(42)45)14-15-47-18-21-8-6-5-7-9-21/h5-11,16-17,19H,12-15,18,20H2,1-4H3,(H,37,44)
InChIKeyQEVFRFGQMVARJT-UHFFFAOYSA-N
MW684.68 g/mol
LogP5.49
Rot. Bonds11

About tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 131735462) has the molecular formula C32H35F3N8O6 and a molecular weight of 684.68 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID131735462
Molecular FormulaC32H35F3N8O6
Molecular Weight684.68 g/mol
Exact Mass684.26
IUPAC Nametert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1
InChIInChI=1S/C32H35F3N8O6/c1-31(2,3)49-30(46)43(20-32(33,34)35)25-16-22(10-11-36-25)28-38-24(19-48-28)27(44)37-23-17-40(4)39-26(23)42-13-12-41(29(42)45)14-15-47-18-21-8-6-5-7-9-21/h5-11,16-17,19H,12-15,18,20H2,1-4H3,(H,37,44)
InChIKeyQEVFRFGQMVARJT-UHFFFAOYSA-N
XLogP5.49
TPSA148.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.68
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Related Compounds

N-(3-carbamoyl-1-pyridin-3-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)pyridin-4-yl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 118719435
N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 118719436
5-Phenyl-oxazole-4-carboxylic acid [1-(4-acetyl-oxazol-2-ylmethyl)-1H-pyrazol-3-yl]-amide
CID 42629962
4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbonyl)-amino]pyridin-2-yl}piperazine-1-carboxylic Acid Ethyl Ester
CID 52936839
N-[1-[2-[(4-fluoro-2-pyridinyl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162497
N-[1-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162628
N-[1-[2-[(4-methoxy-2-pyridinyl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162756
N-[1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-pyrrolidin-1-ylphenyl)-1,3-oxazole-4-carboxamide
CID 60162893
2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
CID 90192112
N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
CID 118538888
5-(3-methylphenyl)-N-[1-[2-[(5-methyl-2-pyridinyl)amino]ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 126842405
US9617282, Example 28
CID 86299420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 131735462) is tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is Cn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1.
What is the InChIKey of tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is QEVFRFGQMVARJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O6/c1-31(2,3)49-30(46)43(20-32(33,34)35)25-16-22(10-11-36-25)28-38-24(19-48-28)27(44)37-23-17-40(4)39-26(23)42-13-12-41(29(42)45)14-15-47-18-21-8-6-5-7-9-21/h5-11,16-17,19H,12-15,18,20H2,1-4H3,(H,37,44).
What are the key properties of tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 684.68 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 131735462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).