2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid

C24H24ClF3N2O3S — CID 71083523

IUPAC2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid
SMILESCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(C(F)(F)F)cc3s2)CC1
InChIInChI=1S/C24H24ClF3N2O3S/c1-23(8-11-33-19-12-15(13-21(31)32)2-4-17(19)25)6-9-30(10-7-23)22-29-18-5-3-16(24(26,27)28)14-20(18)34-22/h2-5,12,14H,6-11,13H2,1H3,(H,31,32)
InChIKeySGKCYODKUQZKSP-UHFFFAOYSA-N
MW512.98 g/mol
LogP6.67
Rot. Bonds7

About 2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid

2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid (PubChem CID 71083523) has the molecular formula C24H24ClF3N2O3S and a molecular weight of 512.98 g/mol. Its IUPAC name is 2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid
PubChem CID71083523
Molecular FormulaC24H24ClF3N2O3S
Molecular Weight512.98 g/mol
Exact Mass512.11
IUPAC Name2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid
SMILESCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(C(F)(F)F)cc3s2)CC1
InChIInChI=1S/C24H24ClF3N2O3S/c1-23(8-11-33-19-12-15(13-21(31)32)2-4-17(19)25)6-9-30(10-7-23)22-29-18-5-3-16(24(26,27)28)14-20(18)34-22/h2-5,12,14H,6-11,13H2,1H3,(H,31,32)
InChIKeySGKCYODKUQZKSP-UHFFFAOYSA-N
XLogP6.67
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid (CID 71083523) is 2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid is CC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(C(F)(F)F)cc3s2)CC1.
What is the InChIKey of 2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid?
The InChIKey is SGKCYODKUQZKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O3S/c1-23(8-11-33-19-12-15(13-21(31)32)2-4-17(19)25)6-9-30(10-7-23)22-29-18-5-3-16(24(26,27)28)14-20(18)34-22/h2-5,12,14H,6-11,13H2,1H3,(H,31,32).
What are the key properties of 2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid?
2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid has a molecular weight of 512.98 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[2-[4-methyl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 71083523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).