Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate

C₃₃H₂₈F₄N₂O₆ — CID 175593059

About Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate

Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate (PubChem CID 175593059) has the molecular formula C₃₃H₂₈F₄N₂O₆ and a molecular weight of 624.59 g/mol. Its IUPAC name is ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate
• PubChem CID: 175593059
• Molecular Formula: C₃₃H₂₈F₄N₂O₆
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.19
• IUPAC Name: ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate
• SMILES: CCOC(=O)COc1cc(F)ccc1Oc1cc(C2CC2)c(-c2ccc(C(F)(F)F)cc2)cc1C(=O)Nc1ccnc(OC)c1
• InChI: InChI=1S/C33H28F4N2O6/c1-3-43-31(40)18-44-29-14-22(34)10-11-27(29)45-28-17-25(19-4-5-19)24(20-6-8-21(9-7-20)33(35,36)37)16-26(28)32(41)39-23-12-13-38-30(15-23)42-2/h6-17,19H,3-5,18H2,1-2H3,(H,38,39,41)
• InChIKey: PJNABPSPBWBAEY-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate?

The IUPAC name of Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate (CID 175593059) is ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate.

What is the SMILES notation for Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate?

The canonical SMILES for Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate is CCOC(=O)COc1cc(F)ccc1Oc1cc(C2CC2)c(-c2ccc(C(F)(F)F)cc2)cc1C(=O)Nc1ccnc(OC)c1.

What is the InChIKey of Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate?

The InChIKey is PJNABPSPBWBAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N2O6/c1-3-43-31(40)18-44-29-14-22(34)10-11-27(29)45-28-17-25(19-4-5-19)24(20-6-8-21(9-7-20)33(35,36)37)16-26(28)32(41)39-23-12-13-38-30(15-23)42-2/h6-17,19H,3-5,18H2,1-2H3,(H,38,39,41).

What are the key properties of Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate?

Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate has a molecular weight of 624.59 g/mol, XLogP of 7.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate is sourced from PubChem (CID 175593059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175593059 — identifiers, structure, computed properties (public domain)

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