formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol

C16H21F3N2O3 — CID 154915988

IUPACformic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol
SMILESO=CO.O[C@@H]1CCC[C@@]12CCCN(c1cc(C(F)(F)F)ccn1)C2
InChIInChI=1S/C15H19F3N2O.CH2O2/c16-15(17,18)11-4-7-19-13(9-11)20-8-2-6-14(10-20)5-1-3-12(14)21;2-1-3/h4,7,9,12,21H,1-3,5-6,8,10H2;1H,(H,2,3)/t12-,14+;/m1./s1
InChIKeyLHMRXWLKIRATRK-OJMBIDBESA-N
MW346.35 g/mol
LogP2.93
Rot. Bonds1

About formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol

formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol (PubChem CID 154915988) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Nameformic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol
PubChem CID154915988
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Nameformic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol
SMILESO=CO.O[C@@H]1CCC[C@@]12CCCN(c1cc(C(F)(F)F)ccn1)C2
InChIInChI=1S/C15H19F3N2O.CH2O2/c16-15(17,18)11-4-7-19-13(9-11)20-8-2-6-14(10-20)5-1-3-12(14)21;2-1-3/h4,7,9,12,21H,1-3,5-6,8,10H2;1H,(H,2,3)/t12-,14+;/m1./s1
InChIKeyLHMRXWLKIRATRK-OJMBIDBESA-N
XLogP2.93
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol?
The IUPAC name of formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol (CID 154915988) is formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol.
What is the SMILES notation for formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol?
The canonical SMILES for formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol is O=CO.O[C@@H]1CCC[C@@]12CCCN(c1cc(C(F)(F)F)ccn1)C2.
What is the InChIKey of formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol?
The InChIKey is LHMRXWLKIRATRK-OJMBIDBESA-N. The full InChI is InChI=1S/C15H19F3N2O.CH2O2/c16-15(17,18)11-4-7-19-13(9-11)20-8-2-6-14(10-20)5-1-3-12(14)21;2-1-3/h4,7,9,12,21H,1-3,5-6,8,10H2;1H,(H,2,3)/t12-,14+;/m1./s1.
What are the key properties of formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol?
formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol has a molecular weight of 346.35 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(4R,5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[4.5]decan-4-ol is sourced from PubChem (CID 154915988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).