[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

C23H25F4N3O2S — CID 158135950

IUPAC[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
SMILESC=S1(=O)CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C23H25F4N3O2S/c1-33(32)11-7-16(8-12-33)22(31)30-10-9-29(15-20(30)17-3-2-4-19(24)13-17)21-6-5-18(14-28-21)23(25,26)27/h2-6,13-14,16,20H,1,7-12,15H2
InChIKeyPFQSWTXAMOJGQT-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.76
Rot. Bonds3

About [2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 158135950) has the molecular formula C23H25F4N3O2S and a molecular weight of 483.53 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
PubChem CID158135950
Molecular FormulaC23H25F4N3O2S
Molecular Weight483.53 g/mol
Exact Mass483.16
IUPAC Name[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
SMILESC=S1(=O)CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C23H25F4N3O2S/c1-33(32)11-7-16(8-12-33)22(31)30-10-9-29(15-20(30)17-3-2-4-19(24)13-17)21-6-5-18(14-28-21)23(25,26)27/h2-6,13-14,16,20H,1,7-12,15H2
InChIKeyPFQSWTXAMOJGQT-UHFFFAOYSA-N
XLogP3.76
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 159602952
[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 159072296
(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 157403282
[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 158715969
[2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 160855067
[2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 158259342
[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 158715970
(1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 138726643
4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
CID 90744981
(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone
CID 118013306
[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 160511276
cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone
CID 154831085

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The IUPAC name of [2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 158135950) is [2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.
What is the SMILES notation for [2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The canonical SMILES for [2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2c2cccc(F)c2)CC1.
What is the InChIKey of [2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The InChIKey is PFQSWTXAMOJGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O2S/c1-33(32)11-7-16(8-12-33)22(31)30-10-9-29(15-20(30)17-3-2-4-19(24)13-17)21-6-5-18(14-28-21)23(25,26)27/h2-6,13-14,16,20H,1,7-12,15H2.
What are the key properties of [2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 483.53 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 158135950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).