2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate

C34H38F5I2N5O5 — CID 147965033

IUPAC2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate
SMILESC=CC(F)(F)Oc1ccc(NC(=O)Nc2cn(Cc3ccc(C(F)(F)F)cc3)c(C(=O)NCCOC(=O)CC(C)(CCI=C)CCI=C)n2)cc1
InChIInChI=1S/C34H38F5I2N5O5/c1-5-33(35,36)51-26-12-10-25(11-13-26)43-31(49)45-27-22-46(21-23-6-8-24(9-7-23)34(37,38)39)29(44-27)30(48)42-18-19-50-28(47)20-32(2,14-16-40-3)15-17-41-4/h5-13,22H,1,3-4,14-21H2,2H3,(H,42,48)(H2,43,45,49)
InChIKeyIQFPFJMETNAEFM-UHFFFAOYSA-N
MW945.51 g/mol
LogP8.01
Rot. Bonds19

About 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate

2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate (PubChem CID 147965033) has the molecular formula C34H38F5I2N5O5 and a molecular weight of 945.51 g/mol. Its IUPAC name is 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate.

Molecular Properties

Compound Name2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate
PubChem CID147965033
Molecular FormulaC34H38F5I2N5O5
Molecular Weight945.51 g/mol
Exact Mass945.09
IUPAC Name2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate
SMILESC=CC(F)(F)Oc1ccc(NC(=O)Nc2cn(Cc3ccc(C(F)(F)F)cc3)c(C(=O)NCCOC(=O)CC(C)(CCI=C)CCI=C)n2)cc1
InChIInChI=1S/C34H38F5I2N5O5/c1-5-33(35,36)51-26-12-10-25(11-13-26)43-31(49)45-27-22-46(21-23-6-8-24(9-7-23)34(37,38)39)29(44-27)30(48)42-18-19-50-28(47)20-32(2,14-16-40-3)15-17-41-4/h5-13,22H,1,3-4,14-21H2,2H3,(H,42,48)(H2,43,45,49)
InChIKeyIQFPFJMETNAEFM-UHFFFAOYSA-N
XLogP8.01
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.51
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate with MolForge

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Related Compounds

2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate
CID 88886430
(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
CID 87406998
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763872
1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 143282280
2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate
CID 59421785
1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421875
N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421758
N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421857
4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
CID 175254749
1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421830
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea
CID 2781465

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate?
The IUPAC name of 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate (CID 147965033) is 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate.
What is the SMILES notation for 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate?
The canonical SMILES for 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate is C=CC(F)(F)Oc1ccc(NC(=O)Nc2cn(Cc3ccc(C(F)(F)F)cc3)c(C(=O)NCCOC(=O)CC(C)(CCI=C)CCI=C)n2)cc1.
What is the InChIKey of 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate?
The InChIKey is IQFPFJMETNAEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F5I2N5O5/c1-5-33(35,36)51-26-12-10-25(11-13-26)43-31(49)45-27-22-46(21-23-6-8-24(9-7-23)34(37,38)39)29(44-27)30(48)42-18-19-50-28(47)20-32(2,14-16-40-3)15-17-41-4/h5-13,22H,1,3-4,14-21H2,2H3,(H,42,48)(H2,43,45,49).
What are the key properties of 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate?
2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate has a molecular weight of 945.51 g/mol, XLogP of 8.01, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate is sourced from PubChem (CID 147965033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).