ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

C28H29F3IN3O4 — CID 68631434

IUPACethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C(NC(=O)NCc2cccnc2)C(C)I)c1
InChIInChI=1S/C28H29F3IN3O4/c1-4-39-25(36)13-18-7-10-24(38-3)22(12-18)21-9-8-20(28(29,30)31)14-23(21)26(17(2)32)35-27(37)34-16-19-6-5-11-33-15-19/h5-12,14-15,17,26H,4,13,16H2,1-3H3,(H2,34,35,37)
InChIKeyQRHZPFGEIYEEIZ-UHFFFAOYSA-N
MW655.45 g/mol
LogP6.25
Rot. Bonds10

About ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 68631434) has the molecular formula C28H29F3IN3O4 and a molecular weight of 655.45 g/mol. Its IUPAC name is ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
PubChem CID68631434
Molecular FormulaC28H29F3IN3O4
Molecular Weight655.45 g/mol
Exact Mass655.12
IUPAC Nameethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C(NC(=O)NCc2cccnc2)C(C)I)c1
InChIInChI=1S/C28H29F3IN3O4/c1-4-39-25(36)13-18-7-10-24(38-3)22(12-18)21-9-8-20(28(29,30)31)14-23(21)26(17(2)32)35-27(37)34-16-19-6-5-11-33-15-19/h5-12,14-15,17,26H,4,13,16H2,1-3H3,(H2,34,35,37)
InChIKeyQRHZPFGEIYEEIZ-UHFFFAOYSA-N
XLogP6.25
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.45
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 68632606
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742
methyl 2-[4-methoxy-3-[2-[1-(methylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 162543583
2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66603728
2-[3-[2-[1-[(4-hydroxyphenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66603935
ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985732
2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid
CID 70795604
1-[(3-methoxy-4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 60569732
2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149157
methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 90938099
ethyl 2-[3-[2-(ethylaminomethyl)-4-fluorophenyl]-4-methoxyphenyl]acetate
CID 58149135
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (CID 68631434) is ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C(NC(=O)NCc2cccnc2)C(C)I)c1.
What is the InChIKey of ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The InChIKey is QRHZPFGEIYEEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3IN3O4/c1-4-39-25(36)13-18-7-10-24(38-3)22(12-18)21-9-8-20(28(29,30)31)14-23(21)26(17(2)32)35-27(37)34-16-19-6-5-11-33-15-19/h5-12,14-15,17,26H,4,13,16H2,1-3H3,(H2,34,35,37).
What are the key properties of ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate has a molecular weight of 655.45 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 68631434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).