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

C25H30F9N3O2 — CID 155921909

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(pyrrolidin-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)cc2CN2CCCC2)CC1
InChIInChI=1S/C25H30F9N3O2/c26-23(27,28)19-5-4-17(18(14-19)15-35-9-1-2-10-35)16-37-11-3-6-22(37)7-12-36(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
InChIKeyGMNCCGFPUDAAPP-UHFFFAOYSA-N
MW575.52 g/mol
LogP6.36
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155921909) 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 1-[[2-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID155921909
Molecular FormulaC25H30F9N3O2
Molecular Weight575.52 g/mol
Exact Mass575.22
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(pyrrolidin-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)cc2CN2CCCC2)CC1
InChIInChI=1S/C25H30F9N3O2/c26-23(27,28)19-5-4-17(18(14-19)15-35-9-1-2-10-35)16-37-11-3-6-22(37)7-12-36(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
InChIKeyGMNCCGFPUDAAPP-UHFFFAOYSA-N
XLogP6.36
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(pyrrolidin-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 148
CID 132114605
US10030020, Example 178
CID 132114713
US10030020, Example 177
CID 132114742
US10030020, Example 145
CID 132114768
US10030020, Example 63
CID 132114831
US10030020, Example 180
CID 132114833
US10030020, Example 150
CID 132114864

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 155921909) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-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)cc2CN2CCCC2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is GMNCCGFPUDAAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F9N3O2/c26-23(27,28)19-5-4-17(18(14-19)15-35-9-1-2-10-35)16-37-11-3-6-22(37)7-12-36(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 1-[[2-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 575.52 g/mol, XLogP of 6.36, 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-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155921909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).