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

C19H23F3N2O2S — CID 171904019

IUPACN-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCC1CC(NC(=O)C2CCC(C(F)(F)F)NC2=O)c2ccc(C)cc2S1
InChIInChI=1S/C19H23F3N2O2S/c1-3-11-9-14(12-5-4-10(2)8-15(12)27-11)23-17(25)13-6-7-16(19(20,21)22)24-18(13)26/h4-5,8,11,13-14,16H,3,6-7,9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRLJSAYGEXBSLLR-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.88
Rot. Bonds3

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

N-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171904019) has the molecular formula C19H23F3N2O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is N-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171904019
Molecular FormulaC19H23F3N2O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC NameN-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCC1CC(NC(=O)C2CCC(C(F)(F)F)NC2=O)c2ccc(C)cc2S1
InChIInChI=1S/C19H23F3N2O2S/c1-3-11-9-14(12-5-4-10(2)8-15(12)27-11)23-17(25)13-6-7-16(19(20,21)22)24-18(13)26/h4-5,8,11,13-14,16H,3,6-7,9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRLJSAYGEXBSLLR-UHFFFAOYSA-N
XLogP3.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.88
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-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171904019) is N-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is CCC1CC(NC(=O)C2CCC(C(F)(F)F)NC2=O)c2ccc(C)cc2S1.
What is the InChIKey of N-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is RLJSAYGEXBSLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2S/c1-3-11-9-14(12-5-4-10(2)8-15(12)27-11)23-17(25)13-6-7-16(19(20,21)22)24-18(13)26/h4-5,8,11,13-14,16H,3,6-7,9H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 400.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-7-methyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171904019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).