3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

C21H19F6NO5 — CID 22494202

IUPAC3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F6NO5/c1-32-16-7-4-13(9-17(19(30)31)33-11-20(22,23)24)8-15(16)18(29)28-10-12-2-5-14(6-3-12)21(25,26)27/h2-8,17H,9-11H2,1H3,(H,28,29)(H,30,31)
InChIKeyJTUNONPHHZMRLB-UHFFFAOYSA-N
MW479.37 g/mol
LogP4.22
Rot. Bonds9

About 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 22494202) has the molecular formula C21H19F6NO5 and a molecular weight of 479.37 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
PubChem CID22494202
Molecular FormulaC21H19F6NO5
Molecular Weight479.37 g/mol
Exact Mass479.12
IUPAC Name3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F6NO5/c1-32-16-7-4-13(9-17(19(30)31)33-11-20(22,23)24)8-15(16)18(29)28-10-12-2-5-14(6-3-12)21(25,26)27/h2-8,17H,9-11H2,1H3,(H,28,29)(H,30,31)
InChIKeyJTUNONPHHZMRLB-UHFFFAOYSA-N
XLogP4.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The IUPAC name of 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 22494202) is 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is COc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The InChIKey is JTUNONPHHZMRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO5/c1-32-16-7-4-13(9-17(19(30)31)33-11-20(22,23)24)8-15(16)18(29)28-10-12-2-5-14(6-3-12)21(25,26)27/h2-8,17H,9-11H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 479.37 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 22494202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).