methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

C28H32BrF3N2O5 — CID 59665251

IUPACmethyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CC(=O)CBr)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C28H32BrF3N2O5/c1-16(2)34(26(36)19-7-5-17(3)6-8-19)24-10-9-21(13-22(24)27(37)38-4)39-25-23(28(30,31)32)12-18(15-33-25)11-20(35)14-29/h9-10,12-13,15-17,19H,5-8,11,14H2,1-4H3
InChIKeyUTGMHHRVQCEHKJ-UHFFFAOYSA-N
MW613.47 g/mol
LogP6.75
Rot. Bonds9

About methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (PubChem CID 59665251) has the molecular formula C28H32BrF3N2O5 and a molecular weight of 613.47 g/mol. Its IUPAC name is methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
PubChem CID59665251
Molecular FormulaC28H32BrF3N2O5
Molecular Weight613.47 g/mol
Exact Mass612.14
IUPAC Namemethyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CC(=O)CBr)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C28H32BrF3N2O5/c1-16(2)34(26(36)19-7-5-17(3)6-8-19)24-10-9-21(13-22(24)27(37)38-4)39-25-23(28(30,31)32)12-18(15-33-25)11-20(35)14-29/h9-10,12-13,15-17,19H,5-8,11,14H2,1-4H3
InChIKeyUTGMHHRVQCEHKJ-UHFFFAOYSA-N
XLogP6.75
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.47
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The IUPAC name of methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (CID 59665251) is methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.
What is the SMILES notation for methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The canonical SMILES for methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is COC(=O)c1cc(Oc2ncc(CC(=O)CBr)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The InChIKey is UTGMHHRVQCEHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrF3N2O5/c1-16(2)34(26(36)19-7-5-17(3)6-8-19)24-10-9-21(13-22(24)27(37)38-4)39-25-23(28(30,31)32)12-18(15-33-25)11-20(35)14-29/h9-10,12-13,15-17,19H,5-8,11,14H2,1-4H3.
What are the key properties of methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate has a molecular weight of 613.47 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is sourced from PubChem (CID 59665251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).