[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C21H22F3N3O2S — CID 124761133

IUPAC[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccnc1O[C@H]1CCSC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F3N3O2S/c22-21(23,24)15-3-1-4-16(13-15)26-8-10-27(11-9-26)20(28)18-5-2-7-25-19(18)29-17-6-12-30-14-17/h1-5,7,13,17H,6,8-12,14H2/t17-/m0/s1
InChIKeyVNUQZBOJMCIYCP-KRWDZBQOSA-N
MW437.49 g/mol
LogP3.95
Rot. Bonds4

About [2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 124761133) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is [2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID124761133
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccnc1O[C@H]1CCSC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F3N3O2S/c22-21(23,24)15-3-1-4-16(13-15)26-8-10-27(11-9-26)20(28)18-5-2-7-25-19(18)29-17-6-12-30-14-17/h1-5,7,13,17H,6,8-12,14H2/t17-/m0/s1
InChIKeyVNUQZBOJMCIYCP-KRWDZBQOSA-N
XLogP3.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
CID 124863521
2-[(3R)-thiolan-3-yl]oxypyridine-3-carboxylic acid
CID 124680761
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone
CID 117054398
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
CID 124862248
1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 91815770
[4-(3-methoxyphenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 38602896
[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
CID 5018131
1-[(3R)-thiolan-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 30983731
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 39723479
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 124761133) is [2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cccnc1O[C@H]1CCSC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is VNUQZBOJMCIYCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c22-21(23,24)15-3-1-4-16(13-15)26-8-10-27(11-9-26)20(28)18-5-2-7-25-19(18)29-17-6-12-30-14-17/h1-5,7,13,17H,6,8-12,14H2/t17-/m0/s1.
What are the key properties of [2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 437.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 124761133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).