N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

C26H24ClF3N2OS — CID 70681548

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C26H24ClF3N2OS/c27-22-17-21(26(28,29)30)11-12-23(22)31-24(34)32-15-13-20(14-16-32)25(33,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,33H,13-16H2,(H,31,34)
InChIKeyRARLBPBJRNLFFP-UHFFFAOYSA-N
MW505.01 g/mol
LogP6.70
Rot. Bonds4

About N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 70681548) has the molecular formula C26H24ClF3N2OS and a molecular weight of 505.01 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID70681548
Molecular FormulaC26H24ClF3N2OS
Molecular Weight505.01 g/mol
Exact Mass504.12
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C26H24ClF3N2OS/c27-22-17-21(26(28,29)30)11-12-23(22)31-24(34)32-15-13-20(14-16-32)25(33,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,33H,13-16H2,(H,31,34)
InChIKeyRARLBPBJRNLFFP-UHFFFAOYSA-N
XLogP6.70
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 56.70
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 N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 70681548) is N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is RARLBPBJRNLFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2OS/c27-22-17-21(26(28,29)30)11-12-23(22)31-24(34)32-15-13-20(14-16-32)25(33,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,33H,13-16H2,(H,31,34).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 505.01 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 70681548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).