N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide

C20H23FN2O2 — CID 160581871

IUPACN-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide
SMILESCCC(=O)[C@@H](NC(=O)c1cccc(-c2cccc(F)c2)n1)C(C)(C)C
InChIInChI=1S/C20H23FN2O2/c1-5-17(24)18(20(2,3)4)23-19(25)16-11-7-10-15(22-16)13-8-6-9-14(21)12-13/h6-12,18H,5H2,1-4H3,(H,23,25)/t18-/m1/s1
InChIKeyRBWSRBNSARLJBH-GOSISDBHSA-N
MW342.41 g/mol
LogP4.01
Rot. Bonds5

About N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide

N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide (PubChem CID 160581871) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide
PubChem CID160581871
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC NameN-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide
SMILESCCC(=O)[C@@H](NC(=O)c1cccc(-c2cccc(F)c2)n1)C(C)(C)C
InChIInChI=1S/C20H23FN2O2/c1-5-17(24)18(20(2,3)4)23-19(25)16-11-7-10-15(22-16)13-8-6-9-14(21)12-13/h6-12,18H,5H2,1-4H3,(H,23,25)/t18-/m1/s1
InChIKeyRBWSRBNSARLJBH-GOSISDBHSA-N
XLogP4.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide?
The IUPAC name of N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide (CID 160581871) is N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide is CCC(=O)[C@@H](NC(=O)c1cccc(-c2cccc(F)c2)n1)C(C)(C)C.
What is the InChIKey of N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide?
The InChIKey is RBWSRBNSARLJBH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-5-17(24)18(20(2,3)4)23-19(25)16-11-7-10-15(22-16)13-8-6-9-14(21)12-13/h6-12,18H,5H2,1-4H3,(H,23,25)/t18-/m1/s1.
What are the key properties of N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide?
N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide has a molecular weight of 342.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-6-(3-fluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 160581871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).