2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid

C22H16Cl2F3N3O4 — CID 138583958

About 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid

2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid (PubChem CID 138583958) has the molecular formula C22H16Cl2F3N3O4 and a molecular weight of 514.29 g/mol. Its IUPAC name is 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid
• PubChem CID: 138583958
• Molecular Formula: C22H16Cl2F3N3O4
• Molecular Weight: 514.29 g/mol
• Exact Mass: 513.05
• IUPAC Name: 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid
• SMILES: O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)nc1
• InChI: InChI=1S/C22H16Cl2F3N3O4/c23-16-8-14(30-21(33)29-11-13-6-5-12(10-28-13)7-19(31)32)9-17(24)20(16)15-3-1-2-4-18(15)34-22(25,26)27/h1-6,8-10H,7,11H2,(H,31,32)(H2,29,30,33)
• InChIKey: FGMLEAPNNGWQGI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.29
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid (CID 138583958) is 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid is O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)nc1.

What is the InChIKey of 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid?

The InChIKey is FGMLEAPNNGWQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3N3O4/c23-16-8-14(30-21(33)29-11-13-6-5-12(10-28-13)7-19(31)32)9-17(24)20(16)15-3-1-2-4-18(15)34-22(25,26)27/h1-6,8-10H,7,11H2,(H,31,32)(H2,29,30,33).

What are the key properties of 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid?

2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid has a molecular weight of 514.29 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 138583958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).