1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

C24H27F3N6O3 — CID 59421833

IUPAC1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESCCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1C(=O)NC(C)c1ccc(C)nc1
InChIInChI=1S/C24H27F3N6O3/c1-4-5-12-33-14-20(31-21(33)22(34)29-16(3)17-7-6-15(2)28-13-17)32-23(35)30-18-8-10-19(11-9-18)36-24(25,26)27/h6-11,13-14,16H,4-5,12H2,1-3H3,(H,29,34)(H2,30,32,35)
InChIKeyDBWKMFPHSNKPDE-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.42
Rot. Bonds9

About 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (PubChem CID 59421833) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
PubChem CID59421833
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESCCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1C(=O)NC(C)c1ccc(C)nc1
InChIInChI=1S/C24H27F3N6O3/c1-4-5-12-33-14-20(31-21(33)22(34)29-16(3)17-7-6-15(2)28-13-17)32-23(35)30-18-8-10-19(11-9-18)36-24(25,26)27/h6-11,13-14,16H,4-5,12H2,1-3H3,(H,29,34)(H2,30,32,35)
InChIKeyDBWKMFPHSNKPDE-UHFFFAOYSA-N
XLogP5.42
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide with MolForge

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Related Compounds

1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421830
1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide
CID 143112132
1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
CID 59421771
N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421757
1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide
CID 70857458
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421857
N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421758
1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421875
4-(propan-2-ylcarbamoylamino)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 55852205
6-(butylamino)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919387
[1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazol-2-yl] formate
CID 90816637

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The IUPAC name of 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (CID 59421833) is 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.
What is the SMILES notation for 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The canonical SMILES for 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is CCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1C(=O)NC(C)c1ccc(C)nc1.
What is the InChIKey of 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The InChIKey is DBWKMFPHSNKPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-4-5-12-33-14-20(31-21(33)22(34)29-16(3)17-7-6-15(2)28-13-17)32-23(35)30-18-8-10-19(11-9-18)36-24(25,26)27/h6-11,13-14,16H,4-5,12H2,1-3H3,(H,29,34)(H2,30,32,35).
What are the key properties of 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 59421833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).