4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

C27H27F3N2O2S — CID 70696289

IUPAC4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N2O2S/c1-34-24-13-12-22(18-23(24)27(28,29)30)31-25(35)32-16-14-21(15-17-32)26(33,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,21,33H,14-17H2,1H3,(H,31,35)
InChIKeyGGZWDGFYXSZWIT-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.06
Rot. Bonds5

About 4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (PubChem CID 70696289) has the molecular formula C27H27F3N2O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
PubChem CID70696289
Molecular FormulaC27H27F3N2O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N2O2S/c1-34-24-13-12-22(18-23(24)27(28,29)30)31-25(35)32-16-14-21(15-17-32)26(33,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,21,33H,14-17H2,1H3,(H,31,35)
InChIKeyGGZWDGFYXSZWIT-UHFFFAOYSA-N
XLogP6.06
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (CID 70696289) is 4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The InChIKey is GGZWDGFYXSZWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O2S/c1-34-24-13-12-22(18-23(24)27(28,29)30)31-25(35)32-16-14-21(15-17-32)26(33,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,21,33H,14-17H2,1H3,(H,31,35).
What are the key properties of 4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide has a molecular weight of 500.59 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 70696289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).