2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate

C50H55BrF6N6O7 — CID 159626911

IUPAC2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2cc(C)c(-c3ncc(C4(C(F)(F)F)CC4)[nH]3)cn2)cc1.O=C(CBr)C1(C(F)(F)F)CC1.[H]/N=C(\N)c1cnc(-c2ccc(OCC(C)(C)C(=O)OC)cc2)cc1C
InChIInChI=1S/C25H26F3N3O3.C19H23N3O3.C6H6BrF3O/c1-15-11-19(16-5-7-17(8-6-16)34-14-23(2,3)22(32)33-4)29-12-18(15)21-30-13-20(31-21)24(9-10-24)25(26,27)28;1-12-9-16(22-10-15(12)17(20)21)13-5-7-14(8-6-13)25-11-19(2,3)18(23)24-4;7-3-4(11)5(1-2-5)6(8,9)10/h5-8,11-13H,9-10,14H2,1-4H3,(H,30,31);5-10H,11H2,1-4H3,(H3,20,21);1-3H2
InChIKeyMOPOIBLOJWZYFJ-UHFFFAOYSA-N
MW1045.92 g/mol
LogP10.83
Rot. Bonds15

About 2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate

2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (PubChem CID 159626911) has the molecular formula C50H55BrF6N6O7 and a molecular weight of 1045.92 g/mol. Its IUPAC name is 2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.

Molecular Properties

Compound Name2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
PubChem CID159626911
Molecular FormulaC50H55BrF6N6O7
Molecular Weight1045.92 g/mol
Exact Mass1044.32
IUPAC Name2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2cc(C)c(-c3ncc(C4(C(F)(F)F)CC4)[nH]3)cn2)cc1.O=C(CBr)C1(C(F)(F)F)CC1.[H]/N=C(\N)c1cnc(-c2ccc(OCC(C)(C)C(=O)OC)cc2)cc1C
InChIInChI=1S/C25H26F3N3O3.C19H23N3O3.C6H6BrF3O/c1-15-11-19(16-5-7-17(8-6-16)34-14-23(2,3)22(32)33-4)29-12-18(15)21-30-13-20(31-21)24(9-10-24)25(26,27)28;1-12-9-16(22-10-15(12)17(20)21)13-5-7-14(8-6-13)25-11-19(2,3)18(23)24-4;7-3-4(11)5(1-2-5)6(8,9)10/h5-8,11-13H,9-10,14H2,1-4H3,(H,30,31);5-10H,11H2,1-4H3,(H3,20,21);1-3H2
InChIKeyMOPOIBLOJWZYFJ-UHFFFAOYSA-N
XLogP10.83
TPSA192.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.92
LogP ≤ 510.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The IUPAC name of 2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (CID 159626911) is 2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.
What is the SMILES notation for 2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The canonical SMILES for 2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2cc(C)c(-c3ncc(C4(C(F)(F)F)CC4)[nH]3)cn2)cc1.O=C(CBr)C1(C(F)(F)F)CC1.[H]/N=C(\N)c1cnc(-c2ccc(OCC(C)(C)C(=O)OC)cc2)cc1C.
What is the InChIKey of 2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The InChIKey is MOPOIBLOJWZYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3.C19H23N3O3.C6H6BrF3O/c1-15-11-19(16-5-7-17(8-6-16)34-14-23(2,3)22(32)33-4)29-12-18(15)21-30-13-20(31-21)24(9-10-24)25(26,27)28;1-12-9-16(22-10-15(12)17(20)21)13-5-7-14(8-6-13)25-11-19(2,3)18(23)24-4;7-3-4(11)5(1-2-5)6(8,9)10/h5-8,11-13H,9-10,14H2,1-4H3,(H,30,31);5-10H,11H2,1-4H3,(H3,20,21);1-3H2.
What are the key properties of 2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate has a molecular weight of 1045.92 g/mol, XLogP of 10.83, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methyl 3-[4-(5-carbamimidoyl-4-methyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[4-methyl-5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 159626911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).