[2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol

C20H18F3N3O2S — CID 156814981

About [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol

[2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol (PubChem CID 156814981) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol.

Molecular Properties

• Compound Name: [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol
• PubChem CID: 156814981
• Molecular Formula: C20H18F3N3O2S
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.11
• IUPAC Name: [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol
• SMILES: OCc1csc(-c2cccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cn4)C3)c2)n1
• InChI: InChI=1S/C20H18F3N3O2S/c21-20(22,23)14-4-5-18(24-9-14)28-17-6-7-26(10-17)16-3-1-2-13(8-16)19-25-15(11-27)12-29-19/h1-5,8-9,12,17,27H,6-7,10-11H2/t17-/m0/s1
• InChIKey: JTSCJZNLCJLVTC-KRWDZBQOSA-N
• XLogP: 4.37
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol?

The IUPAC name of [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol (CID 156814981) is [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol.

What is the SMILES notation for [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol?

The canonical SMILES for [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol is OCc1csc(-c2cccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cn4)C3)c2)n1.

What is the InChIKey of [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol?

The InChIKey is JTSCJZNLCJLVTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)14-4-5-18(24-9-14)28-17-6-7-26(10-17)16-3-1-2-13(8-16)19-25-15(11-27)12-29-19/h1-5,8-9,12,17,27H,6-7,10-11H2/t17-/m0/s1.

What are the key properties of [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol?

[2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol has a molecular weight of 421.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 156814981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).