N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide

C16H18F3NO3 — CID 41412148

IUPACN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC[C@H]1COC2(CCCC2)O1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)13-6-2-1-5-12(13)14(21)20-9-11-10-22-15(23-11)7-3-4-8-15/h1-2,5-6,11H,3-4,7-10H2,(H,20,21)/t11-/m0/s1
InChIKeyZCUMGVUIMOKWGK-NSHDSACASA-N
MW329.32 g/mol
LogP3.12
Rot. Bonds3

About N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide

N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 41412148) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID41412148
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC[C@H]1COC2(CCCC2)O1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)13-6-2-1-5-12(13)14(21)20-9-11-10-22-15(23-11)7-3-4-8-15/h1-2,5-6,11H,3-4,7-10H2,(H,20,21)/t11-/m0/s1
InChIKeyZCUMGVUIMOKWGK-NSHDSACASA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 41412148) is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide is O=C(NC[C@H]1COC2(CCCC2)O1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is ZCUMGVUIMOKWGK-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)13-6-2-1-5-12(13)14(21)20-9-11-10-22-15(23-11)7-3-4-8-15/h1-2,5-6,11H,3-4,7-10H2,(H,20,21)/t11-/m0/s1.
What are the key properties of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 329.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 41412148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).