2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid

C24H19Cl2F3N2O4 — CID 138583935

IUPAC2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C24H19Cl2F3N2O4/c1-13(22(32)33)15-8-6-14(7-9-15)12-30-23(34)31-16-10-18(25)21(19(26)11-16)17-4-2-3-5-20(17)35-24(27,28)29/h2-11,13H,12H2,1H3,(H,32,33)(H2,30,31,34)
InChIKeyJXTHHCLPBLVBPY-UHFFFAOYSA-N
MW527.33 g/mol
LogP7.07
Rot. Bonds7

About 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid

2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (PubChem CID 138583935) has the molecular formula C24H19Cl2F3N2O4 and a molecular weight of 527.33 g/mol. Its IUPAC name is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
PubChem CID138583935
Molecular FormulaC24H19Cl2F3N2O4
Molecular Weight527.33 g/mol
Exact Mass526.07
IUPAC Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C24H19Cl2F3N2O4/c1-13(22(32)33)15-8-6-14(7-9-15)12-30-23(34)31-16-10-18(25)21(19(26)11-16)17-4-2-3-5-20(17)35-24(27,28)29/h2-11,13H,12H2,1H3,(H,32,33)(H2,30,31,34)
InChIKeyJXTHHCLPBLVBPY-UHFFFAOYSA-N
XLogP7.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.33
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (CID 138583935) is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The InChIKey is JXTHHCLPBLVBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O4/c1-13(22(32)33)15-8-6-14(7-9-15)12-30-23(34)31-16-10-18(25)21(19(26)11-16)17-4-2-3-5-20(17)35-24(27,28)29/h2-11,13H,12H2,1H3,(H,32,33)(H2,30,31,34).
What are the key properties of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid has a molecular weight of 527.33 g/mol, XLogP of 7.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 138583935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).