2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid

C25H21F2N3O2S — CID 46229941

IUPAC2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid
SMILESCN(C)c1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIInChI=1S/C25H21F2N3O2S/c1-30(2)21-13-17(11-12-28-21)24-20(14-22(31)32)33-25(29-24)23(15-3-7-18(26)8-4-15)16-5-9-19(27)10-6-16/h3-13,23H,14H2,1-2H3,(H,31,32)
InChIKeyHXGOZZCNWIRGDR-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.36
Rot. Bonds7

About 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid

2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229941) has the molecular formula C25H21F2N3O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46229941
Molecular FormulaC25H21F2N3O2S
Molecular Weight465.53 g/mol
Exact Mass465.13
IUPAC Name2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid
SMILESCN(C)c1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIInChI=1S/C25H21F2N3O2S/c1-30(2)21-13-17(11-12-28-21)24-20(14-22(31)32)33-25(29-24)23(15-3-7-18(26)8-4-15)16-5-9-19(27)10-6-16/h3-13,23H,14H2,1-2H3,(H,31,32)
InChIKeyHXGOZZCNWIRGDR-UHFFFAOYSA-N
XLogP5.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid (CID 46229941) is 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid is CN(C)c1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1.
What is the InChIKey of 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is HXGOZZCNWIRGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2S/c1-30(2)21-13-17(11-12-28-21)24-20(14-22(31)32)33-25(29-24)23(15-3-7-18(26)8-4-15)16-5-9-19(27)10-6-16/h3-13,23H,14H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 465.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(4-fluorophenyl)methyl]-4-[2-(dimethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).