5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide

C30H33F3N6O3 — CID 54587257

IUPAC5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
SMILESCOCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(N)=O)n4C)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-28(27(34)40)37(25)2)29(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-42-3/h4-6,8,16-18H,10-15,19H2,1-3H3,(H2,34,40)(H,36,41)
InChIKeyHHHCYGBOSKGTCM-UHFFFAOYSA-N
MW582.63 g/mol
LogP3.26
Rot. Bonds8

About 5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide

5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide (PubChem CID 54587257) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is 5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
PubChem CID54587257
Molecular FormulaC30H33F3N6O3
Molecular Weight582.63 g/mol
Exact Mass582.26
IUPAC Name5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
SMILESCOCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(N)=O)n4C)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-28(27(34)40)37(25)2)29(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-42-3/h4-6,8,16-18H,10-15,19H2,1-3H3,(H2,34,40)(H,36,41)
InChIKeyHHHCYGBOSKGTCM-UHFFFAOYSA-N
XLogP3.26
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide (CID 54587257) is 5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide is COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(N)=O)n4C)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?
The InChIKey is HHHCYGBOSKGTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-28(27(34)40)37(25)2)29(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-42-3/h4-6,8,16-18H,10-15,19H2,1-3H3,(H2,34,40)(H,36,41).
What are the key properties of 5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?
5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide has a molecular weight of 582.63 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 54587257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).