N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C17H19F3N2O2S — CID 171904011

IUPACN-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)SCCC2NC(=O)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C17H19F3N2O2S/c1-9-2-3-10-12(6-7-25-13(10)8-9)21-15(23)11-4-5-14(17(18,19)20)22-16(11)24/h2-3,8,11-12,14H,4-7H2,1H3,(H,21,23)(H,22,24)
InChIKeyKJLGNBGZBJQAJC-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.11
Rot. Bonds2

About N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171904011) has the molecular formula C17H19F3N2O2S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171904011
Molecular FormulaC17H19F3N2O2S
Molecular Weight372.41 g/mol
Exact Mass372.11
IUPAC NameN-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)SCCC2NC(=O)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C17H19F3N2O2S/c1-9-2-3-10-12(6-7-25-13(10)8-9)21-15(23)11-4-5-14(17(18,19)20)22-16(11)24/h2-3,8,11-12,14H,4-7H2,1H3,(H,21,23)(H,22,24)
InChIKeyKJLGNBGZBJQAJC-UHFFFAOYSA-N
XLogP3.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171904011) is N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is Cc1ccc2c(c1)SCCC2NC(=O)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is KJLGNBGZBJQAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2S/c1-9-2-3-10-12(6-7-25-13(10)8-9)21-15(23)11-4-5-14(17(18,19)20)22-16(11)24/h2-3,8,11-12,14H,4-7H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 372.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171904011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).