[(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol

C24H26F3N3OS — CID 71814496

IUPAC[(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol
SMILESOC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3C(F)(F)F)cs2)cc1
InChIInChI=1S/C24H26F3N3OS/c25-24(26,27)21-7-2-1-6-20(21)22-16-32-23(29-22)28-18-10-8-17(9-11-18)12-14-30-13-4-3-5-19(30)15-31/h1-2,6-11,16,19,31H,3-5,12-15H2,(H,28,29)/t19-/m1/s1
InChIKeyWZQDCTYECFSZIT-LJQANCHMSA-N
MW461.55 g/mol
LogP5.96
Rot. Bonds7

About [(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol

[(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol (PubChem CID 71814496) has the molecular formula C24H26F3N3OS and a molecular weight of 461.55 g/mol. Its IUPAC name is [(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol
PubChem CID71814496
Molecular FormulaC24H26F3N3OS
Molecular Weight461.55 g/mol
Exact Mass461.17
IUPAC Name[(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol
SMILESOC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3C(F)(F)F)cs2)cc1
InChIInChI=1S/C24H26F3N3OS/c25-24(26,27)21-7-2-1-6-20(21)22-16-32-23(29-22)28-18-10-8-17(9-11-18)12-14-30-13-4-3-5-19(30)15-31/h1-2,6-11,16,19,31H,3-5,12-15H2,(H,28,29)/t19-/m1/s1
InChIKeyWZQDCTYECFSZIT-LJQANCHMSA-N
XLogP5.96
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol (CID 71814496) is [(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol is OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3C(F)(F)F)cs2)cc1.
What is the InChIKey of [(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol?
The InChIKey is WZQDCTYECFSZIT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26F3N3OS/c25-24(26,27)21-7-2-1-6-20(21)22-16-32-23(29-22)28-18-10-8-17(9-11-18)12-14-30-13-4-3-5-19(30)15-31/h1-2,6-11,16,19,31H,3-5,12-15H2,(H,28,29)/t19-/m1/s1.
What are the key properties of [(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol?
[(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol has a molecular weight of 461.55 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol is sourced from PubChem (CID 71814496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).