1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C25H30F9N3O2 — CID 155921904

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(N4CCCCC4)c(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C25H30F9N3O2/c26-23(27,28)18-14-17(4-5-19(18)36-9-2-1-3-10-36)15-35-11-6-22(16-35)7-12-37(13-8-22)21(38)39-20(24(29,30)31)25(32,33)34/h4-5,14,20H,1-3,6-13,15-16H2
InChIKeyAMRFGXSYZGLSCA-UHFFFAOYSA-N
MW575.52 g/mol
LogP6.61
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155921904) has the molecular formula C25H30F9N3O2 and a molecular weight of 575.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID155921904
Molecular FormulaC25H30F9N3O2
Molecular Weight575.52 g/mol
Exact Mass575.22
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(N4CCCCC4)c(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C25H30F9N3O2/c26-23(27,28)18-14-17(4-5-19(18)36-9-2-1-3-10-36)15-35-11-6-22(16-35)7-12-37(13-8-22)21(38)39-20(24(29,30)31)25(32,33)34/h4-5,14,20H,1-3,6-13,15-16H2
InChIKeyAMRFGXSYZGLSCA-UHFFFAOYSA-N
XLogP6.61
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 155921904) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(N4CCCCC4)c(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is AMRFGXSYZGLSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F9N3O2/c26-23(27,28)18-14-17(4-5-19(18)36-9-2-1-3-10-36)15-35-11-6-22(16-35)7-12-37(13-8-22)21(38)39-20(24(29,30)31)25(32,33)34/h4-5,14,20H,1-3,6-13,15-16H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 575.52 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155921904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).