ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate

C31H36F3N3O3 — CID 135175788

IUPACethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate
SMILESCCCC(C)(C)c1cn(-c2c(F)cc(NC(=O)C3(c4ccc(C(C)(C)F)cc4F)CC3)cc2C(=O)OCC)cn1
InChIInChI=1S/C31H36F3N3O3/c1-7-11-29(3,4)25-17-37(18-35-25)26-21(27(38)40-8-2)15-20(16-24(26)33)36-28(39)31(12-13-31)22-10-9-19(14-23(22)32)30(5,6)34/h9-10,14-18H,7-8,11-13H2,1-6H3,(H,36,39)
InChIKeyRUDVJNJZCJJHGQ-UHFFFAOYSA-N
MW555.64 g/mol
LogP7.28
Rot. Bonds10

About ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate

ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate (PubChem CID 135175788) has the molecular formula C31H36F3N3O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate
PubChem CID135175788
Molecular FormulaC31H36F3N3O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Nameethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate
SMILESCCCC(C)(C)c1cn(-c2c(F)cc(NC(=O)C3(c4ccc(C(C)(C)F)cc4F)CC3)cc2C(=O)OCC)cn1
InChIInChI=1S/C31H36F3N3O3/c1-7-11-29(3,4)25-17-37(18-35-25)26-21(27(38)40-8-2)15-20(16-24(26)33)36-28(39)31(12-13-31)22-10-9-19(14-23(22)32)30(5,6)34/h9-10,14-18H,7-8,11-13H2,1-6H3,(H,36,39)
InChIKeyRUDVJNJZCJJHGQ-UHFFFAOYSA-N
XLogP7.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate with MolForge

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Related Compounds

ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate
CID 135150931
ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 166919263
N-[4-(4-tert-butylimidazol-1-yl)-3-(2H-tetrazol-5-yl)phenyl]-1-(2-fluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 160798399
methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
CID 167343171
ethyl 2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 110428357
benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 160930637
N-(4-ethoxy-3,5-dimethylphenyl)-1-(2-fluorophenyl)cyclopentane-1-carboxamide
CID 100663730
ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate
CID 100743761
ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749887
methyl 2-(1-ethylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175717
methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175770
2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150679

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate?
The IUPAC name of ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate (CID 135175788) is ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate is CCCC(C)(C)c1cn(-c2c(F)cc(NC(=O)C3(c4ccc(C(C)(C)F)cc4F)CC3)cc2C(=O)OCC)cn1.
What is the InChIKey of ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate?
The InChIKey is RUDVJNJZCJJHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O3/c1-7-11-29(3,4)25-17-37(18-35-25)26-21(27(38)40-8-2)15-20(16-24(26)33)36-28(39)31(12-13-31)22-10-9-19(14-23(22)32)30(5,6)34/h9-10,14-18H,7-8,11-13H2,1-6H3,(H,36,39).
What are the key properties of ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate?
ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate has a molecular weight of 555.64 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate is sourced from PubChem (CID 135175788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).