2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate

C25H22ClF6N5O5 — CID 88886430

IUPAC2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate
SMILESCN(CCOC(=O)CCl)C(=O)c1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22ClF6N5O5/c1-36(10-11-41-20(38)12-26)22(39)21-34-19(14-37(21)13-15-2-4-16(5-3-15)24(27,28)29)35-23(40)33-17-6-8-18(9-7-17)42-25(30,31)32/h2-9,14H,10-13H2,1H3,(H2,33,35,40)
InChIKeySUIYWCJJOLYFOU-UHFFFAOYSA-N
MW621.92 g/mol
LogP5.35
Rot. Bonds10

About 2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate

2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate (PubChem CID 88886430) has the molecular formula C25H22ClF6N5O5 and a molecular weight of 621.92 g/mol. Its IUPAC name is 2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate.

Molecular Properties

Compound Name2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate
PubChem CID88886430
Molecular FormulaC25H22ClF6N5O5
Molecular Weight621.92 g/mol
Exact Mass621.12
IUPAC Name2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate
SMILESCN(CCOC(=O)CCl)C(=O)c1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22ClF6N5O5/c1-36(10-11-41-20(38)12-26)22(39)21-34-19(14-37(21)13-15-2-4-16(5-3-15)24(27,28)29)35-23(40)33-17-6-8-18(9-7-17)42-25(30,31)32/h2-9,14H,10-13H2,1H3,(H2,33,35,40)
InChIKeySUIYWCJJOLYFOU-UHFFFAOYSA-N
XLogP5.35
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.92
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
CID 87406998
1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763872
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
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
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421757
1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
CID 59421771
2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate
CID 59421785
1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421830
N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421758
N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide
CID 134157120
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284696

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate?
The IUPAC name of 2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate (CID 88886430) is 2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate.
What is the SMILES notation for 2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate?
The canonical SMILES for 2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate is CN(CCOC(=O)CCl)C(=O)c1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate?
The InChIKey is SUIYWCJJOLYFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF6N5O5/c1-36(10-11-41-20(38)12-26)22(39)21-34-19(14-37(21)13-15-2-4-16(5-3-15)24(27,28)29)35-23(40)33-17-6-8-18(9-7-17)42-25(30,31)32/h2-9,14H,10-13H2,1H3,(H2,33,35,40).
What are the key properties of 2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate?
2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate has a molecular weight of 621.92 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate is sourced from PubChem (CID 88886430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).