N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide

C17H20F3NO3 — CID 41412108

IUPACN-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC[C@H]1COC2(CCCCC2)O1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)14-7-3-2-6-13(14)15(22)21-10-12-11-23-16(24-12)8-4-1-5-9-16/h2-3,6-7,12H,1,4-5,8-11H2,(H,21,22)/t12-/m0/s1
InChIKeyYMNFZCHOROUVHE-LBPRGKRZSA-N
MW343.34 g/mol
LogP3.51
Rot. Bonds3

About N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide

N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 41412108) has the molecular formula C17H20F3NO3 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID41412108
Molecular FormulaC17H20F3NO3
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC NameN-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC[C@H]1COC2(CCCCC2)O1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)14-7-3-2-6-13(14)15(22)21-10-12-11-23-16(24-12)8-4-1-5-9-16/h2-3,6-7,12H,1,4-5,8-11H2,(H,21,22)/t12-/m0/s1
InChIKeyYMNFZCHOROUVHE-LBPRGKRZSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.51
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[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 41412108) is N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide is O=C(NC[C@H]1COC2(CCCCC2)O1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is YMNFZCHOROUVHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20F3NO3/c18-17(19,20)14-7-3-2-6-13(14)15(22)21-10-12-11-23-16(24-12)8-4-1-5-9-16/h2-3,6-7,12H,1,4-5,8-11H2,(H,21,22)/t12-/m0/s1.
What are the key properties of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 343.34 g/mol, XLogP of 3.51, 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[4.5]decan-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 41412108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).