[1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate

C16H19F3N2O4S — CID 59427385

IUPAC[1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESCC(C)c1ccc(NC(=O)N2CC=C(OS(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H19F3N2O4S/c1-11(2)12-3-5-13(6-4-12)20-15(22)21-9-7-14(8-10-21)25-26(23,24)16(17,18)19/h3-7,11H,8-10H2,1-2H3,(H,20,22)
InChIKeyAQANXLLFGDSTMI-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.80
Rot. Bonds4

About [1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate

[1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 59427385) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is [1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
PubChem CID59427385
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name[1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESCC(C)c1ccc(NC(=O)N2CC=C(OS(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H19F3N2O4S/c1-11(2)12-3-5-13(6-4-12)20-15(22)21-9-7-14(8-10-21)25-26(23,24)16(17,18)19/h3-7,11H,8-10H2,1-2H3,(H,20,22)
InChIKeyAQANXLLFGDSTMI-UHFFFAOYSA-N
XLogP3.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (CID 59427385) is [1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is CC(C)c1ccc(NC(=O)N2CC=C(OS(=O)(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of [1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is AQANXLLFGDSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-11(2)12-3-5-13(6-4-12)20-15(22)21-9-7-14(8-10-21)25-26(23,24)16(17,18)19/h3-7,11H,8-10H2,1-2H3,(H,20,22).
What are the key properties of [1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
[1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 392.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59427385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).