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

C30H35ClF4N2O5 — CID 58115798

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

methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate (PubChem CID 58115798) has the molecular formula C30H35ClF4N2O5 and a molecular weight of 615.06 g/mol. Its IUPAC name is methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate
• PubChem CID: 58115798
• Molecular Formula: C30H35ClF4N2O5
• Molecular Weight: 615.06 g/mol
• Exact Mass: 614.22
• IUPAC Name: methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate
• SMILES: COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1
• InChI: InChI=1S/C30H35ClF4N2O5/c1-17-4-6-19(7-5-17)28(38)37(20-8-10-21(40-2)11-9-20)25-14-24(32)26(13-22(25)29(39)41-3)42-27-23(30(33,34)35)12-18(15-31)16-36-27/h12-14,16-17,19-21H,4-11,15H2,1-3H3
• InChIKey: OFFLRTUUTCFIRO-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.06
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate?

The IUPAC name of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate (CID 58115798) is methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate.

What is the SMILES notation for methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate?

The canonical SMILES for methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate is COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.

What is the InChIKey of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate?

The InChIKey is OFFLRTUUTCFIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF4N2O5/c1-17-4-6-19(7-5-17)28(38)37(20-8-10-21(40-2)11-9-20)25-14-24(32)26(13-22(25)29(39)41-3)42-27-23(30(33,34)35)12-18(15-31)16-36-27/h12-14,16-17,19-21H,4-11,15H2,1-3H3.

What are the key properties of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate?

methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate has a molecular weight of 615.06 g/mol, XLogP of 7.67, 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]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 58115798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).