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

C23H16Cl2F4N2O4 — CID 138583921

IUPAC2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid
SMILESO=C(NCc1ccc(C(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H16Cl2F4N2O4/c24-16-9-14(10-17(25)19(16)15-3-1-2-4-18(15)35-23(27,28)29)31-22(34)30-11-12-5-7-13(8-6-12)20(26)21(32)33/h1-10,20H,11H2,(H,32,33)(H2,30,31,34)
InChIKeyVBFFRUPHUCBCTE-UHFFFAOYSA-N
MW531.29 g/mol
LogP6.98
Rot. Bonds7

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

2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid (PubChem CID 138583921) 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]phenyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid
PubChem CID138583921
Molecular FormulaC23H16Cl2F4N2O4
Molecular Weight531.29 g/mol
Exact Mass530.04
IUPAC Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid
SMILESO=C(NCc1ccc(C(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H16Cl2F4N2O4/c24-16-9-14(10-17(25)19(16)15-3-1-2-4-18(15)35-23(27,28)29)31-22(34)30-11-12-5-7-13(8-6-12)20(26)21(32)33/h1-10,20H,11H2,(H,32,33)(H2,30,31,34)
InChIKeyVBFFRUPHUCBCTE-UHFFFAOYSA-N
XLogP6.98
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 ≤ 56.98
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]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid (CID 138583921) is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid is O=C(NCc1ccc(C(F)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-fluoroacetic acid?
The InChIKey is VBFFRUPHUCBCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F4N2O4/c24-16-9-14(10-17(25)19(16)15-3-1-2-4-18(15)35-23(27,28)29)31-22(34)30-11-12-5-7-13(8-6-12)20(26)21(32)33/h1-10,20H,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]phenyl]-2-fluoroacetic acid?
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid has a molecular weight of 531.29 g/mol, XLogP of 6.98, 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]-2-fluoroacetic acid is sourced from PubChem (CID 138583921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).