4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

C25H23F3N2O2S — CID 4655625

IUPAC4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESOC1(c2cccc(C(F)(F)F)c2)CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C25H23F3N2O2S/c26-25(27,28)19-6-4-5-18(17-19)24(31)13-15-30(16-14-24)23(33)29-20-9-11-22(12-10-20)32-21-7-2-1-3-8-21/h1-12,17,31H,13-16H2,(H,29,33)
InChIKeyBKLFFBKQRISOPA-UHFFFAOYSA-N
MW472.53 g/mol
LogP6.18
Rot. Bonds4

About 4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (PubChem CID 4655625) has the molecular formula C25H23F3N2O2S and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
PubChem CID4655625
Molecular FormulaC25H23F3N2O2S
Molecular Weight472.53 g/mol
Exact Mass472.14
IUPAC Name4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESOC1(c2cccc(C(F)(F)F)c2)CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C25H23F3N2O2S/c26-25(27,28)19-6-4-5-18(17-19)24(31)13-15-30(16-14-24)23(33)29-20-9-11-22(12-10-20)32-21-7-2-1-3-8-21/h1-12,17,31H,13-16H2,(H,29,33)
InChIKeyBKLFFBKQRISOPA-UHFFFAOYSA-N
XLogP6.18
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
(2-fluorophenyl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 56912424
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide
CID 141092789
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 56904857
4-hydroxy-N-(1H-indazol-3-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11177159
(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one
CID 95873840
4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide
CID 46371875
1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 1314895
1-acetyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 39888148

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of 4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (CID 4655625) is 4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is OC1(c2cccc(C(F)(F)F)c2)CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The InChIKey is BKLFFBKQRISOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2S/c26-25(27,28)19-6-4-5-18(17-19)24(31)13-15-30(16-14-24)23(33)29-20-9-11-22(12-10-20)32-21-7-2-1-3-8-21/h1-12,17,31H,13-16H2,(H,29,33).
What are the key properties of 4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide has a molecular weight of 472.53 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 4655625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).