2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C25H23F3N2O4 — CID 118619886

IUPAC2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1C(C)NC(=O)Nc1ccccc1
InChIInChI=1S/C25H23F3N2O4/c1-15(29-24(33)30-18-6-4-3-5-7-18)20-14-17(25(26,27)28)9-10-19(20)21-12-16(13-23(31)32)8-11-22(21)34-2/h3-12,14-15H,13H2,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeySXRVHEWYOHIZEH-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.89
Rot. Bonds7

About 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 118619886) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID118619886
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1C(C)NC(=O)Nc1ccccc1
InChIInChI=1S/C25H23F3N2O4/c1-15(29-24(33)30-18-6-4-3-5-7-18)20-14-17(25(26,27)28)9-10-19(20)21-12-16(13-23(31)32)8-11-22(21)34-2/h3-12,14-15H,13H2,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeySXRVHEWYOHIZEH-UHFFFAOYSA-N
XLogP5.89
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 118619886) is 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1C(C)NC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is SXRVHEWYOHIZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-15(29-24(33)30-18-6-4-3-5-7-18)20-14-17(25(26,27)28)9-10-19(20)21-12-16(13-23(31)32)8-11-22(21)34-2/h3-12,14-15H,13H2,1-2H3,(H,31,32)(H2,29,30,33).
What are the key properties of 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 472.46 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 118619886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).