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

C24H19Cl2F3N2O4 — CID 138583920

IUPAC3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C24H19Cl2F3N2O4/c25-18-11-16(12-19(26)22(18)17-3-1-2-4-20(17)35-24(27,28)29)31-23(34)30-13-15-7-5-14(6-8-15)9-10-21(32)33/h1-8,11-12H,9-10,13H2,(H,32,33)(H2,30,31,34)
InChIKeyLLBITRXAUAPUPY-UHFFFAOYSA-N
MW527.33 g/mol
LogP6.90
Rot. Bonds8

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

3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (PubChem CID 138583920) has the molecular formula C24H19Cl2F3N2O4 and a molecular weight of 527.33 g/mol. Its IUPAC name is 3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
PubChem CID138583920
Molecular FormulaC24H19Cl2F3N2O4
Molecular Weight527.33 g/mol
Exact Mass526.07
IUPAC Name3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C24H19Cl2F3N2O4/c25-18-11-16(12-19(26)22(18)17-3-1-2-4-20(17)35-24(27,28)29)31-23(34)30-13-15-7-5-14(6-8-15)9-10-21(32)33/h1-8,11-12H,9-10,13H2,(H,32,33)(H2,30,31,34)
InChIKeyLLBITRXAUAPUPY-UHFFFAOYSA-N
XLogP6.90
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.33
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (CID 138583920) is 3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The InChIKey is LLBITRXAUAPUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O4/c25-18-11-16(12-19(26)22(18)17-3-1-2-4-20(17)35-24(27,28)29)31-23(34)30-13-15-7-5-14(6-8-15)9-10-21(32)33/h1-8,11-12H,9-10,13H2,(H,32,33)(H2,30,31,34).
What are the key properties of 3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
3-[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 6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 138583920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).