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

C23H16Cl2F4N2O4 — CID 139409298

IUPAC2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C23H16Cl2F4N2O4/c24-16-9-14(10-17(25)21(16)15-3-1-2-4-19(15)35-23(27,28)29)31-22(34)30-11-12-5-6-13(8-20(32)33)18(26)7-12/h1-7,9-10H,8,11H2,(H,32,33)(H2,30,31,34)
InChIKeyJQLJWPJCMJLYDM-UHFFFAOYSA-N
MW531.29 g/mol
LogP6.65
Rot. Bonds7

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

2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid (PubChem CID 139409298) has the molecular formula C23H16Cl2F4N2O4 and a molecular weight of 531.29 g/mol. Its IUPAC name is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid
PubChem CID139409298
Molecular FormulaC23H16Cl2F4N2O4
Molecular Weight531.29 g/mol
Exact Mass530.04
IUPAC Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C23H16Cl2F4N2O4/c24-16-9-14(10-17(25)21(16)15-3-1-2-4-19(15)35-23(27,28)29)31-22(34)30-11-12-5-6-13(8-20(32)33)18(26)7-12/h1-7,9-10H,8,11H2,(H,32,33)(H2,30,31,34)
InChIKeyJQLJWPJCMJLYDM-UHFFFAOYSA-N
XLogP6.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.29
LogP ≤ 56.65
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]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid (CID 139409298) is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid is O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1F.
What is the InChIKey of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid?
The InChIKey is JQLJWPJCMJLYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F4N2O4/c24-16-9-14(10-17(25)21(16)15-3-1-2-4-19(15)35-23(27,28)29)31-22(34)30-11-12-5-6-13(8-20(32)33)18(26)7-12/h1-7,9-10H,8,11H2,(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]-2-fluorophenyl]acetic acid?
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid has a molecular weight of 531.29 g/mol, XLogP of 6.65, 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]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 139409298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).