[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C20H21F3N4O3S — CID 55433511

IUPAC[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N4O3S/c21-20(22,23)16-4-7-18(24-14-16)25-9-11-26(12-10-25)19(28)15-2-5-17(6-3-15)27-8-1-13-31(27,29)30/h2-7,14H,1,8-13H2
InChIKeyHAKMADMTGWRUEL-UHFFFAOYSA-N
MW454.47 g/mol
LogP2.60
Rot. Bonds3

About [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 55433511) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID55433511
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N4O3S/c21-20(22,23)16-4-7-18(24-14-16)25-9-11-26(12-10-25)19(28)15-2-5-17(6-3-15)27-8-1-13-31(27,29)30/h2-7,14H,1,8-13H2
InChIKeyHAKMADMTGWRUEL-UHFFFAOYSA-N
XLogP2.60
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 55433511) is [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is HAKMADMTGWRUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c21-20(22,23)16-4-7-18(24-14-16)25-9-11-26(12-10-25)19(28)15-2-5-17(6-3-15)27-8-1-13-31(27,29)30/h2-7,14H,1,8-13H2.
What are the key properties of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 454.47 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55433511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).