2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C27H27ClF6N2O8S — CID 25030821

IUPAC2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(C(F)(F)F)[nH]c1=O.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
InChIInChI=1S/C17H16ClF3O6S.C10H11F3N2O2/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23;1-5(2)14-8(16)6-3-4-7(10(11,12)13)15-9(6)17/h5-6,14H,2-4,7-8H2,1H3;3-5H,1-2H3,(H,14,16)(H,15,17)
InChIKeyZNONUMKPZZVRPF-UHFFFAOYSA-N
MW689.03 g/mol
LogP4.48
Rot. Bonds8

About 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 25030821) has the molecular formula C27H27ClF6N2O8S and a molecular weight of 689.03 g/mol. Its IUPAC name is 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID25030821
Molecular FormulaC27H27ClF6N2O8S
Molecular Weight689.03 g/mol
Exact Mass688.11
IUPAC Name2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(C(F)(F)F)[nH]c1=O.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
InChIInChI=1S/C17H16ClF3O6S.C10H11F3N2O2/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23;1-5(2)14-8(16)6-3-4-7(10(11,12)13)15-9(6)17/h5-6,14H,2-4,7-8H2,1H3;3-5H,1-2H3,(H,14,16)(H,15,17)
InChIKeyZNONUMKPZZVRPF-UHFFFAOYSA-N
XLogP4.48
TPSA156.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.03
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 25030821) is 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC(C)NC(=O)c1ccc(C(F)(F)F)[nH]c1=O.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F.
What is the InChIKey of 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is ZNONUMKPZZVRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3O6S.C10H11F3N2O2/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23;1-5(2)14-8(16)6-3-4-7(10(11,12)13)15-9(6)17/h5-6,14H,2-4,7-8H2,1H3;3-5H,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 689.03 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-oxo-N-propan-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 25030821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).