2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide

C29H25F6N7O7 — CID 123689799

IUPAC2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
SMILESCC1(C)C(N(O)C(=O)Nc2ccc(C(F)(F)F)cc2)N(c2ccc(C(F)(F)F)cc2)C(=O)N1CC(=O)NN=CC=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C29H25F6N7O7/c1-27(2)24(41(46)25(44)37-19-9-5-17(6-10-19)28(30,31)32)40(20-11-7-18(8-12-20)29(33,34)35)26(45)39(27)16-22(43)38-36-15-3-4-21-13-14-23(49-21)42(47)48/h3-15,24,46H,16H2,1-2H3,(H,37,44)(H,38,43)
InChIKeyOCVVFEXPUSVNHZ-UHFFFAOYSA-N
MW697.55 g/mol
LogP6.31
Rot. Bonds9

About 2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide

2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide (PubChem CID 123689799) has the molecular formula C29H25F6N7O7 and a molecular weight of 697.55 g/mol. Its IUPAC name is 2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
PubChem CID123689799
Molecular FormulaC29H25F6N7O7
Molecular Weight697.55 g/mol
Exact Mass697.17
IUPAC Name2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
SMILESCC1(C)C(N(O)C(=O)Nc2ccc(C(F)(F)F)cc2)N(c2ccc(C(F)(F)F)cc2)C(=O)N1CC(=O)NN=CC=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C29H25F6N7O7/c1-27(2)24(41(46)25(44)37-19-9-5-17(6-10-19)28(30,31)32)40(20-11-7-18(8-12-20)29(33,34)35)26(45)39(27)16-22(43)38-36-15-3-4-21-13-14-23(49-21)42(47)48/h3-15,24,46H,16H2,1-2H3,(H,37,44)(H,38,43)
InChIKeyOCVVFEXPUSVNHZ-UHFFFAOYSA-N
XLogP6.31
TPSA173.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.55
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide?
The IUPAC name of 2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide (CID 123689799) is 2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide.
What is the SMILES notation for 2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide?
The canonical SMILES for 2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide is CC1(C)C(N(O)C(=O)Nc2ccc(C(F)(F)F)cc2)N(c2ccc(C(F)(F)F)cc2)C(=O)N1CC(=O)NN=CC=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide?
The InChIKey is OCVVFEXPUSVNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N7O7/c1-27(2)24(41(46)25(44)37-19-9-5-17(6-10-19)28(30,31)32)40(20-11-7-18(8-12-20)29(33,34)35)26(45)39(27)16-22(43)38-36-15-3-4-21-13-14-23(49-21)42(47)48/h3-15,24,46H,16H2,1-2H3,(H,37,44)(H,38,43).
What are the key properties of 2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide?
2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide has a molecular weight of 697.55 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide is sourced from PubChem (CID 123689799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).