2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid

C25H27F3N4O3S — CID 23125427

IUPAC2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1OCCc1nc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc1C
InChIInChI=1S/C25H27F3N4O3S/c1-16-3-4-18(14-23(33)34)13-21(16)35-12-7-20-17(2)36-24(30-20)32-10-8-31(9-11-32)22-6-5-19(15-29-22)25(26,27)28/h3-6,13,15H,7-12,14H2,1-2H3,(H,33,34)
InChIKeyBEIQBAPLKNZZGZ-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.75
Rot. Bonds8

About 2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid

2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid (PubChem CID 23125427) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
PubChem CID23125427
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC Name2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1OCCc1nc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc1C
InChIInChI=1S/C25H27F3N4O3S/c1-16-3-4-18(14-23(33)34)13-21(16)35-12-7-20-17(2)36-24(30-20)32-10-8-31(9-11-32)22-6-5-19(15-29-22)25(26,27)28/h3-6,13,15H,7-12,14H2,1-2H3,(H,33,34)
InChIKeyBEIQBAPLKNZZGZ-UHFFFAOYSA-N
XLogP4.75
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid (CID 23125427) is 2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid is Cc1ccc(CC(=O)O)cc1OCCc1nc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc1C.
What is the InChIKey of 2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The InChIKey is BEIQBAPLKNZZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-16-3-4-18(14-23(33)34)13-21(16)35-12-7-20-17(2)36-24(30-20)32-10-8-31(9-11-32)22-6-5-19(15-29-22)25(26,27)28/h3-6,13,15H,7-12,14H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid has a molecular weight of 520.58 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 23125427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).