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

C25H28F9N3O5 — CID 155921900

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=COC1CN(c2cc(C(F)(F)F)ccc2CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CCO1
InChIInChI=1S/C25H28F9N3O5/c26-23(27,28)17-3-2-16(18(12-17)36-10-11-40-19(14-36)41-15-38)13-37-7-1-4-22(37)5-8-35(9-6-22)21(39)42-20(24(29,30)31)25(32,33)34/h2-3,12,15,19-20H,1,4-11,13-14H2
InChIKeyQQFZVXDBTCOBAL-UHFFFAOYSA-N
MW621.50 g/mol
LogP5.10
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155921900) has the molecular formula C25H28F9N3O5 and a molecular weight of 621.50 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-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-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID155921900
Molecular FormulaC25H28F9N3O5
Molecular Weight621.50 g/mol
Exact Mass621.19
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=COC1CN(c2cc(C(F)(F)F)ccc2CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CCO1
InChIInChI=1S/C25H28F9N3O5/c26-23(27,28)17-3-2-16(18(12-17)36-10-11-40-19(14-36)41-15-38)13-37-7-1-4-22(37)5-8-35(9-6-22)21(39)42-20(24(29,30)31)25(32,33)34/h2-3,12,15,19-20H,1,4-11,13-14H2
InChIKeyQQFZVXDBTCOBAL-UHFFFAOYSA-N
XLogP5.10
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Elcubragistat
CID 71657619
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-(morpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 89682683
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155550747
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155513853
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155521008
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155543660
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155545255
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155549832
US10030020, Example 156
CID 132114509
US10030020, Example 22
CID 132114521
US10030020, Example 87
CID 132114522

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-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-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 155921900) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-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-(2-formyloxymorpholin-4-yl)-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-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is O=COC1CN(c2cc(C(F)(F)F)ccc2CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CCO1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is QQFZVXDBTCOBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F9N3O5/c26-23(27,28)17-3-2-16(18(12-17)36-10-11-40-19(14-36)41-15-38)13-37-7-1-4-22(37)5-8-35(9-6-22)21(39)42-20(24(29,30)31)25(32,33)34/h2-3,12,15,19-20H,1,4-11,13-14H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 621.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155921900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).