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

C28H29F3IN3O4 — CID 68632606

IUPACethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C(NC(=O)NCc2ccncc2)C(C)I)c1
InChIInChI=1S/C28H29F3IN3O4/c1-4-39-25(36)14-19-5-8-24(38-3)22(13-19)21-7-6-20(28(29,30)31)15-23(21)26(17(2)32)35-27(37)34-16-18-9-11-33-12-10-18/h5-13,15,17,26H,4,14,16H2,1-3H3,(H2,34,35,37)
InChIKeyQIVDIENYSQHESK-UHFFFAOYSA-N
MW655.45 g/mol
LogP6.25
Rot. Bonds10

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

ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 68632606) 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-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
PubChem CID68632606
Molecular FormulaC28H29F3IN3O4
Molecular Weight655.45 g/mol
Exact Mass655.12
IUPAC Nameethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C(NC(=O)NCc2ccncc2)C(C)I)c1
InChIInChI=1S/C28H29F3IN3O4/c1-4-39-25(36)14-19-5-8-24(38-3)22(13-19)21-7-6-20(28(29,30)31)15-23(21)26(17(2)32)35-27(37)34-16-18-9-11-33-12-10-18/h5-13,15,17,26H,4,14,16H2,1-3H3,(H2,34,35,37)
InChIKeyQIVDIENYSQHESK-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (CID 68632606) is ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C(NC(=O)NCc2ccncc2)C(C)I)c1.
What is the InChIKey of ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The InChIKey is QIVDIENYSQHESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3IN3O4/c1-4-39-25(36)14-19-5-8-24(38-3)22(13-19)21-7-6-20(28(29,30)31)15-23(21)26(17(2)32)35-27(37)34-16-18-9-11-33-12-10-18/h5-13,15,17,26H,4,14,16H2,1-3H3,(H2,34,35,37).
What are the key properties of ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-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-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 68632606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).