3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid

C24H17ClF3N3O4 — CID 25158741

IUPAC3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)O
InChIInChI=1S/C24H17ClF3N3O4/c1-31(19-4-2-3-5-20(19)35-9-8-22(32)33)23(34)14-6-7-18(25)16(10-14)17-13-30-21(24(26,27)28)11-15(17)12-29/h2-7,10-11,13H,8-9H2,1H3,(H,32,33)
InChIKeyYUUJVDVUDWHTRK-UHFFFAOYSA-N
MW503.86 g/mol
LogP5.42
Rot. Bonds7

About 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid

3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid (PubChem CID 25158741) has the molecular formula C24H17ClF3N3O4 and a molecular weight of 503.86 g/mol. Its IUPAC name is 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid
PubChem CID25158741
Molecular FormulaC24H17ClF3N3O4
Molecular Weight503.86 g/mol
Exact Mass503.09
IUPAC Name3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)O
InChIInChI=1S/C24H17ClF3N3O4/c1-31(19-4-2-3-5-20(19)35-9-8-22(32)33)23(34)14-6-7-18(25)16(10-14)17-13-30-21(24(26,27)28)11-15(17)12-29/h2-7,10-11,13H,8-9H2,1H3,(H,32,33)
InChIKeyYUUJVDVUDWHTRK-UHFFFAOYSA-N
XLogP5.42
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid?
The IUPAC name of 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid (CID 25158741) is 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)O.
What is the InChIKey of 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid?
The InChIKey is YUUJVDVUDWHTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4/c1-31(19-4-2-3-5-20(19)35-9-8-22(32)33)23(34)14-6-7-18(25)16(10-14)17-13-30-21(24(26,27)28)11-15(17)12-29/h2-7,10-11,13H,8-9H2,1H3,(H,32,33).
What are the key properties of 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid?
3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid has a molecular weight of 503.86 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid is sourced from PubChem (CID 25158741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).