1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide

C17H20F3N5OS — CID 9325954

IUPAC1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide
SMILESCn1c(C(F)(F)F)nn(CN2CCC(C(=O)Nc3ccccc3)CC2)c1=S
InChIInChI=1S/C17H20F3N5OS/c1-23-15(17(18,19)20)22-25(16(23)27)11-24-9-7-12(8-10-24)14(26)21-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,21,26)
InChIKeyMVQBFLMNXYKXIH-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.28
Rot. Bonds4

About 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide

1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 9325954) has the molecular formula C17H20F3N5OS and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide
PubChem CID9325954
Molecular FormulaC17H20F3N5OS
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide
SMILESCn1c(C(F)(F)F)nn(CN2CCC(C(=O)Nc3ccccc3)CC2)c1=S
InChIInChI=1S/C17H20F3N5OS/c1-23-15(17(18,19)20)22-25(16(23)27)11-24-9-7-12(8-10-24)14(26)21-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,21,26)
InChIKeyMVQBFLMNXYKXIH-UHFFFAOYSA-N
XLogP3.28
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide with MolForge

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Related Compounds

(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124733559
N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18089156
1-(2-ethylsulfanylethyl)-N-phenylpiperidine-4-carboxamide
CID 56793227
1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 42926897
1-[2-(methylamino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 78817800
1-(2-amino-2-oxoethyl)-N-phenylpiperidine-4-carboxamide
CID 9134210
1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 9325928
N-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 36787144
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134233
1-(naphthalen-1-ylmethyl)-N-phenylpiperidine-4-carboxamide
CID 18089122
1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-N-phenylpiperidine-4-carboxamide
CID 9134290
1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9325949

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide (CID 9325954) is 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide is Cn1c(C(F)(F)F)nn(CN2CCC(C(=O)Nc3ccccc3)CC2)c1=S.
What is the InChIKey of 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is MVQBFLMNXYKXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5OS/c1-23-15(17(18,19)20)22-25(16(23)27)11-24-9-7-12(8-10-24)14(26)21-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,21,26).
What are the key properties of 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide?
1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 9325954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).