N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide

C16H18ClFN2O4 — CID 7423776

IUPACN'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1COC2(CCCC2)O1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN2O4/c17-12-7-10(3-4-13(12)18)20-15(22)14(21)19-8-11-9-23-16(24-11)5-1-2-6-16/h3-4,7,11H,1-2,5-6,8-9H2,(H,19,21)(H,20,22)/t11-/m1/s1
InChIKeyWTZJKTZZMNOMGW-LLVKDONJSA-N
MW356.78 g/mol
LogP2.22
Rot. Bonds3

About N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide (PubChem CID 7423776) has the molecular formula C16H18ClFN2O4 and a molecular weight of 356.78 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
PubChem CID7423776
Molecular FormulaC16H18ClFN2O4
Molecular Weight356.78 g/mol
Exact Mass356.09
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1COC2(CCCC2)O1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN2O4/c17-12-7-10(3-4-13(12)18)20-15(22)14(21)19-8-11-9-23-16(24-11)5-1-2-6-16/h3-4,7,11H,1-2,5-6,8-9H2,(H,19,21)(H,20,22)/t11-/m1/s1
InChIKeyWTZJKTZZMNOMGW-LLVKDONJSA-N
XLogP2.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)oxamide
CID 18583871
N'-(4-acetamidophenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423650
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18584028
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide
CID 7423731
N'-(3,4-dimethoxyphenyl)-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18584032
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 7423725
N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7647171
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 7423612
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 7423716
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7647092
2-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)acetamide
CID 18583785

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide (CID 7423776) is N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide is O=C(NC[C@@H]1COC2(CCCC2)O1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
The InChIKey is WTZJKTZZMNOMGW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18ClFN2O4/c17-12-7-10(3-4-13(12)18)20-15(22)14(21)19-8-11-9-23-16(24-11)5-1-2-6-16/h3-4,7,11H,1-2,5-6,8-9H2,(H,19,21)(H,20,22)/t11-/m1/s1.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide has a molecular weight of 356.78 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide is sourced from PubChem (CID 7423776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).