4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C25H22F5N3S — CID 17312809

IUPAC4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H22F5N3S/c26-20-7-1-17(2-8-20)23(18-3-9-21(27)10-4-18)32-13-15-33(16-14-32)24(34)31-22-11-5-19(6-12-22)25(28,29)30/h1-12,23H,13-16H2,(H,31,34)
InChIKeyDFMSMZBGFLDBMD-UHFFFAOYSA-N
MW491.53 g/mol
LogP6.09
Rot. Bonds4

About 4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 17312809) has the molecular formula C25H22F5N3S and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID17312809
Molecular FormulaC25H22F5N3S
Molecular Weight491.53 g/mol
Exact Mass491.15
IUPAC Name4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H22F5N3S/c26-20-7-1-17(2-8-20)23(18-3-9-21(27)10-4-18)32-13-15-33(16-14-32)24(34)31-22-11-5-19(6-12-22)25(28,29)30/h1-12,23H,13-16H2,(H,31,34)
InChIKeyDFMSMZBGFLDBMD-UHFFFAOYSA-N
XLogP6.09
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 17312809) is 4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is DFMSMZBGFLDBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3S/c26-20-7-1-17(2-8-20)23(18-3-9-21(27)10-4-18)32-13-15-33(16-14-32)24(34)31-22-11-5-19(6-12-22)25(28,29)30/h1-12,23H,13-16H2,(H,31,34).
What are the key properties of 4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 491.53 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 17312809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).