(2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide

C17H17FN2O3 — CID 154806044

IUPAC(2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide
SMILESC[C@@H]1OCCO[C@@H]1C(=O)Nc1cnccc1-c1cccc(F)c1
InChIInChI=1S/C17H17FN2O3/c1-11-16(23-8-7-22-11)17(21)20-15-10-19-6-5-14(15)12-3-2-4-13(18)9-12/h2-6,9-11,16H,7-8H2,1H3,(H,20,21)/t11-,16-/m0/s1
InChIKeyBHDOHTMDPJDGCZ-ZBEGNZNMSA-N
MW316.33 g/mol
LogP2.63
Rot. Bonds3

About (2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide

(2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide (PubChem CID 154806044) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is (2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide
PubChem CID154806044
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name(2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide
SMILESC[C@@H]1OCCO[C@@H]1C(=O)Nc1cnccc1-c1cccc(F)c1
InChIInChI=1S/C17H17FN2O3/c1-11-16(23-8-7-22-11)17(21)20-15-10-19-6-5-14(15)12-3-2-4-13(18)9-12/h2-6,9-11,16H,7-8H2,1H3,(H,20,21)/t11-,16-/m0/s1
InChIKeyBHDOHTMDPJDGCZ-ZBEGNZNMSA-N
XLogP2.63
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide (CID 154806044) is (2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide is C[C@@H]1OCCO[C@@H]1C(=O)Nc1cnccc1-c1cccc(F)c1.
What is the InChIKey of (2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide?
The InChIKey is BHDOHTMDPJDGCZ-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-11-16(23-8-7-22-11)17(21)20-15-10-19-6-5-14(15)12-3-2-4-13(18)9-12/h2-6,9-11,16H,7-8H2,1H3,(H,20,21)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide?
(2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide has a molecular weight of 316.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[4-(3-fluorophenyl)-3-pyridinyl]-3-methyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 154806044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).