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

C23H17Cl2F3N2O5 — CID 138583912

IUPAC2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid
SMILESO=C(NCc1ccc(C(O)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H17Cl2F3N2O5/c24-16-9-14(10-17(25)19(16)15-3-1-2-4-18(15)35-23(26,27)28)30-22(34)29-11-12-5-7-13(8-6-12)20(31)21(32)33/h1-10,20,31H,11H2,(H,32,33)(H2,29,30,34)
InChIKeyCEUQUQXGOYYSOV-UHFFFAOYSA-N
MW529.30 g/mol
LogP6.00
Rot. Bonds7

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

2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid (PubChem CID 138583912) has the molecular formula C23H17Cl2F3N2O5 and a molecular weight of 529.30 g/mol. Its IUPAC name is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid
PubChem CID138583912
Molecular FormulaC23H17Cl2F3N2O5
Molecular Weight529.30 g/mol
Exact Mass528.05
IUPAC Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid
SMILESO=C(NCc1ccc(C(O)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H17Cl2F3N2O5/c24-16-9-14(10-17(25)19(16)15-3-1-2-4-18(15)35-23(26,27)28)30-22(34)29-11-12-5-7-13(8-6-12)20(31)21(32)33/h1-10,20,31H,11H2,(H,32,33)(H2,29,30,34)
InChIKeyCEUQUQXGOYYSOV-UHFFFAOYSA-N
XLogP6.00
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.30
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid (CID 138583912) is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid is O=C(NCc1ccc(C(O)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid?
The InChIKey is CEUQUQXGOYYSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O5/c24-16-9-14(10-17(25)19(16)15-3-1-2-4-18(15)35-23(26,27)28)30-22(34)29-11-12-5-7-13(8-6-12)20(31)21(32)33/h1-10,20,31H,11H2,(H,32,33)(H2,29,30,34).
What are the key properties of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid?
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-hydroxyacetic acid has a molecular weight of 529.30 g/mol, XLogP of 6.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 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]-2-hydroxyacetic acid is sourced from PubChem (CID 138583912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).