4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide

C18H15ClF6N4OS — CID 2741665

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C18H15ClF6N4OS/c19-14-9-11(17(20,21)22)10-26-15(14)28-5-7-29(8-6-28)16(31)27-12-1-3-13(4-2-12)30-18(23,24)25/h1-4,9-10H,5-8H2,(H,27,31)
InChIKeySOFCXPMJSBRAFC-UHFFFAOYSA-N
MW484.85 g/mol
LogP5.17
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide (PubChem CID 2741665) has the molecular formula C18H15ClF6N4OS and a molecular weight of 484.85 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
PubChem CID2741665
Molecular FormulaC18H15ClF6N4OS
Molecular Weight484.85 g/mol
Exact Mass484.06
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C18H15ClF6N4OS/c19-14-9-11(17(20,21)22)10-26-15(14)28-5-7-29(8-6-28)16(31)27-12-1-3-13(4-2-12)30-18(23,24)25/h1-4,9-10H,5-8H2,(H,27,31)
InChIKeySOFCXPMJSBRAFC-UHFFFAOYSA-N
XLogP5.17
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.85
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide (CID 2741665) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide is FC(F)(F)Oc1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The InChIKey is SOFCXPMJSBRAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N4OS/c19-14-9-11(17(20,21)22)10-26-15(14)28-5-7-29(8-6-28)16(31)27-12-1-3-13(4-2-12)30-18(23,24)25/h1-4,9-10H,5-8H2,(H,27,31).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide has a molecular weight of 484.85 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2741665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).