4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

C26H25F3N2OS — CID 17312686

IUPAC4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H25F3N2OS/c27-26(28,29)22-11-13-23(14-12-22)30-24(33)31-17-15-21(16-18-31)25(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,32H,15-18H2,(H,30,33)
InChIKeyKNEHEONFWQDOFW-UHFFFAOYSA-N
MW470.56 g/mol
LogP6.05
Rot. Bonds4

About 4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (PubChem CID 17312686) has the molecular formula C26H25F3N2OS and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
PubChem CID17312686
Molecular FormulaC26H25F3N2OS
Molecular Weight470.56 g/mol
Exact Mass470.16
IUPAC Name4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H25F3N2OS/c27-26(28,29)22-11-13-23(14-12-22)30-24(33)31-17-15-21(16-18-31)25(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,32H,15-18H2,(H,30,33)
InChIKeyKNEHEONFWQDOFW-UHFFFAOYSA-N
XLogP6.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 56.05
H-Bond Donors ≤ 52
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-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (CID 17312686) is 4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The InChIKey is KNEHEONFWQDOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2OS/c27-26(28,29)22-11-13-23(14-12-22)30-24(33)31-17-15-21(16-18-31)25(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,32H,15-18H2,(H,30,33).
What are the key properties of 4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide has a molecular weight of 470.56 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 17312686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).