(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C14H11Cl2F3N4OS — CID 166222970

IUPAC(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H11Cl2F3N4OS/c15-9-3-1-2-8(10(9)16)11(24)22-4-6-23(7-5-22)13-21-20-12(25-13)14(17,18)19/h1-3H,4-7H2
InChIKeyUDISSVPKYNBYKV-UHFFFAOYSA-N
MW411.24 g/mol
LogP3.83
Rot. Bonds2

About (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 166222970) has the molecular formula C14H11Cl2F3N4OS and a molecular weight of 411.24 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID166222970
Molecular FormulaC14H11Cl2F3N4OS
Molecular Weight411.24 g/mol
Exact Mass410.00
IUPAC Name(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H11Cl2F3N4OS/c15-9-3-1-2-8(10(9)16)11(24)22-4-6-23(7-5-22)13-21-20-12(25-13)14(17,18)19/h1-3H,4-7H2
InChIKeyUDISSVPKYNBYKV-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 166222970) is (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1Cl)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is UDISSVPKYNBYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N4OS/c15-9-3-1-2-8(10(9)16)11(24)22-4-6-23(7-5-22)13-21-20-12(25-13)14(17,18)19/h1-3H,4-7H2.
What are the key properties of (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 411.24 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 166222970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).