[4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate

C22H17F3N2O5 — CID 18682034

IUPAC[4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1OC(C)=O
InChIInChI=1S/C22H17F3N2O5/c1-13(28)31-20-18(30-2)11-12-26-19(20)21(29)27-15-5-9-17(10-6-15)32-16-7-3-14(4-8-16)22(23,24)25/h3-12H,1-2H3,(H,27,29)
InChIKeyOQUGWFLJHZYBAL-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.08
Rot. Bonds6

About [4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate

[4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate (PubChem CID 18682034) has the molecular formula C22H17F3N2O5 and a molecular weight of 446.38 g/mol. Its IUPAC name is [4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate
PubChem CID18682034
Molecular FormulaC22H17F3N2O5
Molecular Weight446.38 g/mol
Exact Mass446.11
IUPAC Name[4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1OC(C)=O
InChIInChI=1S/C22H17F3N2O5/c1-13(28)31-20-18(30-2)11-12-26-19(20)21(29)27-15-5-9-17(10-6-15)32-16-7-3-14(4-8-16)22(23,24)25/h3-12H,1-2H3,(H,27,29)
InChIKeyOQUGWFLJHZYBAL-UHFFFAOYSA-N
XLogP5.08
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate?
The IUPAC name of [4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate (CID 18682034) is [4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate.
What is the SMILES notation for [4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate?
The canonical SMILES for [4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate is COc1ccnc(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1OC(C)=O.
What is the InChIKey of [4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate?
The InChIKey is OQUGWFLJHZYBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5/c1-13(28)31-20-18(30-2)11-12-26-19(20)21(29)27-15-5-9-17(10-6-15)32-16-7-3-14(4-8-16)22(23,24)25/h3-12H,1-2H3,(H,27,29).
What are the key properties of [4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate?
[4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate has a molecular weight of 446.38 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate is sourced from PubChem (CID 18682034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).