methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate

C30H36ClF3N2O5 — CID 58115583

IUPACmethyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1
InChIInChI=1S/C30H36ClF3N2O5/c1-18-4-6-20(7-5-18)28(37)36(21-8-10-22(39-2)11-9-21)26-13-12-23(15-24(26)29(38)40-3)41-27-25(30(32,33)34)14-19(16-31)17-35-27/h12-15,17-18,20-22H,4-11,16H2,1-3H3
InChIKeyUOEGJPWQSRJTDS-UHFFFAOYSA-N
MW597.07 g/mol
LogP7.53
Rot. Bonds8

About methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate

methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate (PubChem CID 58115583) has the molecular formula C30H36ClF3N2O5 and a molecular weight of 597.07 g/mol. Its IUPAC name is methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate
PubChem CID58115583
Molecular FormulaC30H36ClF3N2O5
Molecular Weight597.07 g/mol
Exact Mass596.23
IUPAC Namemethyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1
InChIInChI=1S/C30H36ClF3N2O5/c1-18-4-6-20(7-5-18)28(37)36(21-8-10-22(39-2)11-9-21)26-13-12-23(15-24(26)29(38)40-3)41-27-25(30(32,33)34)14-19(16-31)17-35-27/h12-15,17-18,20-22H,4-11,16H2,1-3H3
InChIKeyUOEGJPWQSRJTDS-UHFFFAOYSA-N
XLogP7.53
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.07
LogP ≤ 57.53
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-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate?
The IUPAC name of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate (CID 58115583) is methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate is COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.
What is the InChIKey of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate?
The InChIKey is UOEGJPWQSRJTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF3N2O5/c1-18-4-6-20(7-5-18)28(37)36(21-8-10-22(39-2)11-9-21)26-13-12-23(15-24(26)29(38)40-3)41-27-25(30(32,33)34)14-19(16-31)17-35-27/h12-15,17-18,20-22H,4-11,16H2,1-3H3.
What are the key properties of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate?
methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate has a molecular weight of 597.07 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 58115583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).