4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide

C20H22F3NO3 — CID 170502617

IUPAC4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO3/c1-12(2)4-9-16-10-13(3)17(19(26)27-16)18(25)24-11-14-5-7-15(8-6-14)20(21,22)23/h5-8,10,12H,4,9,11H2,1-3H3,(H,24,25)
InChIKeyOSNMJRFMFPKQNF-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.49
Rot. Bonds6

About 4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide

4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide (PubChem CID 170502617) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide.

Molecular Properties

Compound Name4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide
PubChem CID170502617
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO3/c1-12(2)4-9-16-10-13(3)17(19(26)27-16)18(25)24-11-14-5-7-15(8-6-14)20(21,22)23/h5-8,10,12H,4,9,11H2,1-3H3,(H,24,25)
InChIKeyOSNMJRFMFPKQNF-UHFFFAOYSA-N
XLogP4.49
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide?
The IUPAC name of 4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide (CID 170502617) is 4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide.
What is the SMILES notation for 4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide?
The canonical SMILES for 4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide is Cc1cc(CCC(C)C)oc(=O)c1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide?
The InChIKey is OSNMJRFMFPKQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-12(2)4-9-16-10-13(3)17(19(26)27-16)18(25)24-11-14-5-7-15(8-6-14)20(21,22)23/h5-8,10,12H,4,9,11H2,1-3H3,(H,24,25).
What are the key properties of 4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide?
4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-methylbutyl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyran-3-carboxamide is sourced from PubChem (CID 170502617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).