N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

C26H26F3N7O4 — CID 59421857

IUPACN-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CCOc2ccccc2)c(C(=O)NCCCn2ccnc2)n1
InChIInChI=1S/C26H26F3N7O4/c27-26(28,29)40-21-9-7-19(8-10-21)32-25(38)34-22-17-36(15-16-39-20-5-2-1-3-6-20)23(33-22)24(37)31-11-4-13-35-14-12-30-18-35/h1-3,5-10,12,14,17-18H,4,11,13,15-16H2,(H,31,37)(H2,32,34,38)
InChIKeyKQOWCGRCMFBODO-UHFFFAOYSA-N
MW557.53 g/mol
LogP4.52
Rot. Bonds12

About N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (PubChem CID 59421857) has the molecular formula C26H26F3N7O4 and a molecular weight of 557.53 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
PubChem CID59421857
Molecular FormulaC26H26F3N7O4
Molecular Weight557.53 g/mol
Exact Mass557.20
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CCOc2ccccc2)c(C(=O)NCCCn2ccnc2)n1
InChIInChI=1S/C26H26F3N7O4/c27-26(28,29)40-21-9-7-19(8-10-21)32-25(38)34-22-17-36(15-16-39-20-5-2-1-3-6-20)23(33-22)24(37)31-11-4-13-35-14-12-30-18-35/h1-3,5-10,12,14,17-18H,4,11,13,15-16H2,(H,31,37)(H2,32,34,38)
InChIKeyKQOWCGRCMFBODO-UHFFFAOYSA-N
XLogP4.52
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea
CID 71894162
N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421757
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
1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
CID 59421771
N-(3-imidazol-1-ylpropyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 35325611
(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
CID 87406998
N-(3-imidazol-1-ylpropyl)-2-methyl-2-[1-(2-phenoxyethyl)indazol-3-yl]oxypropanamide
CID 134809431
1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421833
N-(3-imidazol-1-ylpropyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 9463031
N-[4-(5-imidazol-1-ylpentoxy)phenyl]pyridine-3-carboxamide
CID 13219174

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (CID 59421857) is N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CCOc2ccccc2)c(C(=O)NCCCn2ccnc2)n1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The InChIKey is KQOWCGRCMFBODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O4/c27-26(28,29)40-21-9-7-19(8-10-21)32-25(38)34-22-17-36(15-16-39-20-5-2-1-3-6-20)23(33-22)24(37)31-11-4-13-35-14-12-30-18-35/h1-3,5-10,12,14,17-18H,4,11,13,15-16H2,(H,31,37)(H2,32,34,38).
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide has a molecular weight of 557.53 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 59421857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).