methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate

C25H29F4IN2O3 — CID 143758398

IUPACmethyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(I)cc2C(F)(F)F)c(F)cc1N(CC1CCC(C)CC1)C(C)C
InChIInChI=1S/C25H29F4IN2O3/c1-14(2)32(13-16-7-5-15(3)6-8-16)21-11-20(26)22(10-18(21)24(33)34-4)35-23-19(25(27,28)29)9-17(30)12-31-23/h9-12,14-16H,5-8,13H2,1-4H3
InChIKeyUTJPMOHPJOCWDJ-UHFFFAOYSA-N
MW608.41 g/mol
LogP7.46
Rot. Bonds7

About methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate

methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate (PubChem CID 143758398) has the molecular formula C25H29F4IN2O3 and a molecular weight of 608.41 g/mol. Its IUPAC name is methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate
PubChem CID143758398
Molecular FormulaC25H29F4IN2O3
Molecular Weight608.41 g/mol
Exact Mass608.12
IUPAC Namemethyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(I)cc2C(F)(F)F)c(F)cc1N(CC1CCC(C)CC1)C(C)C
InChIInChI=1S/C25H29F4IN2O3/c1-14(2)32(13-16-7-5-15(3)6-8-16)21-11-20(26)22(10-18(21)24(33)34-4)35-23-19(25(27,28)29)9-17(30)12-31-23/h9-12,14-16H,5-8,13H2,1-4H3
InChIKeyUTJPMOHPJOCWDJ-UHFFFAOYSA-N
XLogP7.46
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.41
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate?
The IUPAC name of methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate (CID 143758398) is methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate is COC(=O)c1cc(Oc2ncc(I)cc2C(F)(F)F)c(F)cc1N(CC1CCC(C)CC1)C(C)C.
What is the InChIKey of methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate?
The InChIKey is UTJPMOHPJOCWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4IN2O3/c1-14(2)32(13-16-7-5-15(3)6-8-16)21-11-20(26)22(10-18(21)24(33)34-4)35-23-19(25(27,28)29)9-17(30)12-31-23/h9-12,14-16H,5-8,13H2,1-4H3.
What are the key properties of methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate?
methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate has a molecular weight of 608.41 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexyl)methyl-propan-2-ylamino]benzoate is sourced from PubChem (CID 143758398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).