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

C18H17ClFNO3 — CID 97077207

IUPAC(2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide
SMILESO=C(N[C@@H](c1cccc(F)c1)c1cccc(Cl)c1)[C@H]1COCCO1
InChIInChI=1S/C18H17ClFNO3/c19-14-5-1-3-12(9-14)17(13-4-2-6-15(20)10-13)21-18(22)16-11-23-7-8-24-16/h1-6,9-10,16-17H,7-8,11H2,(H,21,22)/t16-,17-/m1/s1
InChIKeyYCUIBCUGRAWNDN-IAGOWNOFSA-N
MW349.79 g/mol
LogP3.10
Rot. Bonds4

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

(2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide (PubChem CID 97077207) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide
PubChem CID97077207
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name(2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide
SMILESO=C(N[C@@H](c1cccc(F)c1)c1cccc(Cl)c1)[C@H]1COCCO1
InChIInChI=1S/C18H17ClFNO3/c19-14-5-1-3-12(9-14)17(13-4-2-6-15(20)10-13)21-18(22)16-11-23-7-8-24-16/h1-6,9-10,16-17H,7-8,11H2,(H,21,22)/t16-,17-/m1/s1
InChIKeyYCUIBCUGRAWNDN-IAGOWNOFSA-N
XLogP3.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide (CID 97077207) is (2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide is O=C(N[C@@H](c1cccc(F)c1)c1cccc(Cl)c1)[C@H]1COCCO1.
What is the InChIKey of (2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is YCUIBCUGRAWNDN-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-14-5-1-3-12(9-14)17(13-4-2-6-15(20)10-13)21-18(22)16-11-23-7-8-24-16/h1-6,9-10,16-17H,7-8,11H2,(H,21,22)/t16-,17-/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide?
(2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 349.79 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 97077207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).