N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C18H23F3N2O4 — CID 155861602

IUPACN-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1CCC[C@]2(CCNC2)O1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2.C2HF3O2/c19-15(13-5-2-1-3-6-13)18-11-14-7-4-8-16(20-14)9-10-17-12-16;3-2(4,5)1(6)7/h1-3,5-6,14,17H,4,7-12H2,(H,18,19);(H,6,7)/t14-,16+;/m0./s1
InChIKeyRXFCJBHYYFPDAZ-KUARMEPBSA-N
MW388.39 g/mol
LogP2.35
Rot. Bonds3

About N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 155861602) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID155861602
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC NameN-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1CCC[C@]2(CCNC2)O1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2.C2HF3O2/c19-15(13-5-2-1-3-6-13)18-11-14-7-4-8-16(20-14)9-10-17-12-16;3-2(4,5)1(6)7/h1-3,5-6,14,17H,4,7-12H2,(H,18,19);(H,6,7)/t14-,16+;/m0./s1
InChIKeyRXFCJBHYYFPDAZ-KUARMEPBSA-N
XLogP2.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155859591
N-[[(5R,7R)-2-acetyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155833747
N-[[(5R,7R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide
CID 97476193
N-[[(5R,7R)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155855697
N-[[(5S,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide
CID 124781029
N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155837511
N-[[(2S)-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 42440769
N-[[(5R,7R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155838049
N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42379776
N-[[(5S,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-3-carboxamide
CID 124803680
4-[(2-methylphenyl)sulfamoyl]-N-(1-oxaspiro[4.5]decan-2-ylmethyl)benzamide
CID 139008315
4-fluoro-N-(5-oxaspiro[3.5]nonan-6-ylmethyl)-1H-indole-3-carboxamide
CID 136565891

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 155861602) is N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NC[C@@H]1CCC[C@]2(CCNC2)O1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RXFCJBHYYFPDAZ-KUARMEPBSA-N. The full InChI is InChI=1S/C16H22N2O2.C2HF3O2/c19-15(13-5-2-1-3-6-13)18-11-14-7-4-8-16(20-14)9-10-17-12-16;3-2(4,5)1(6)7/h1-3,5-6,14,17H,4,7-12H2,(H,18,19);(H,6,7)/t14-,16+;/m0./s1.
What are the key properties of N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 388.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).