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

C26H32F9N3O2 — CID 155921906

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2CN2CCCCC2)CC1
InChIInChI=1S/C26H32F9N3O2/c27-24(28,29)20-6-5-18(19(15-20)16-36-10-2-1-3-11-36)17-38-12-4-7-23(38)8-13-37(14-9-23)22(39)40-21(25(30,31)32)26(33,34)35/h5-6,15,21H,1-4,7-14,16-17H2
InChIKeyPLYMVFMZSNEEIB-UHFFFAOYSA-N
MW589.54 g/mol
LogP6.75
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155921906) has the molecular formula C26H32F9N3O2 and a molecular weight of 589.54 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID155921906
Molecular FormulaC26H32F9N3O2
Molecular Weight589.54 g/mol
Exact Mass589.24
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2CN2CCCCC2)CC1
InChIInChI=1S/C26H32F9N3O2/c27-24(28,29)20-6-5-18(19(15-20)16-36-10-2-1-3-11-36)17-38-12-4-7-23(38)8-13-37(14-9-23)22(39)40-21(25(30,31)32)26(33,34)35/h5-6,15,21H,1-4,7-14,16-17H2
InChIKeyPLYMVFMZSNEEIB-UHFFFAOYSA-N
XLogP6.75
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

US10030020, Example 162
CID 132114524
US10030020, Example 163
CID 132114547
US10030020, Example 149
CID 132114549
US10030020, Example 147
CID 132114562
US10030020, Example 152
CID 132114588
US10030020, Example 191
CID 132114590
US10030020, Example 148
CID 132114605
US10030020, Example 160
CID 132114666
US10030020, Example 146
CID 132114737
US10030020, Example 177
CID 132114742
US10030020, Example 145
CID 132114768
US10030020, Example 63
CID 132114831

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 155921906) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2CN2CCCCC2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is PLYMVFMZSNEEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F9N3O2/c27-24(28,29)20-6-5-18(19(15-20)16-36-10-2-1-3-11-36)17-38-12-4-7-23(38)8-13-37(14-9-23)22(39)40-21(25(30,31)32)26(33,34)35/h5-6,15,21H,1-4,7-14,16-17H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 589.54 g/mol, XLogP of 6.75, 5 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 1-[[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155921906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).