N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide

C27H26ClFN2OS — CID 89396419

IUPACN-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide
SMILESO=C(NC(=S)c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C27H26ClFN2OS/c28-22-10-6-21(7-11-22)27(33)30-26(32)24-15-17-31(16-14-19-4-2-1-3-5-19)18-25(24)20-8-12-23(29)13-9-20/h1-13,24-25H,14-18H2,(H,30,32,33)
InChIKeyLQOMHAMLISHIRO-UHFFFAOYSA-N
MW481.04 g/mol
LogP5.62
Rot. Bonds6

About N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide

N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide (PubChem CID 89396419) has the molecular formula C27H26ClFN2OS and a molecular weight of 481.04 g/mol. Its IUPAC name is N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide
PubChem CID89396419
Molecular FormulaC27H26ClFN2OS
Molecular Weight481.04 g/mol
Exact Mass480.14
IUPAC NameN-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide
SMILESO=C(NC(=S)c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C27H26ClFN2OS/c28-22-10-6-21(7-11-22)27(33)30-26(32)24-15-17-31(16-14-19-4-2-1-3-5-19)18-25(24)20-8-12-23(29)13-9-20/h1-13,24-25H,14-18H2,(H,30,32,33)
InChIKeyLQOMHAMLISHIRO-UHFFFAOYSA-N
XLogP5.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxylic acid;hydrochloride
CID 71237648
[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 90654452
3-(4-chlorophenyl)-4-methyl-1-(2-phenylethyl)piperidine
CID 91295133
(3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine
CID 71238509
(3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 90654456
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate
CID 59878462
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
(4-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
(3S,4R)-1-benzyl-3-(4-chlorophenyl)-N-methoxy-N-methylpiperidine-4-carboxamide
CID 59438190
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 45179371

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide?
The IUPAC name of N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide (CID 89396419) is N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide is O=C(NC(=S)c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1c1ccc(F)cc1.
What is the InChIKey of N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide?
The InChIKey is LQOMHAMLISHIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2OS/c28-22-10-6-21(7-11-22)27(33)30-26(32)24-15-17-31(16-14-19-4-2-1-3-5-19)18-25(24)20-8-12-23(29)13-9-20/h1-13,24-25H,14-18H2,(H,30,32,33).
What are the key properties of N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide?
N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide has a molecular weight of 481.04 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 89396419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).