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

C24H28F9N3O3 — CID 155521008

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCC3(CCOCC3)C2)CC1
InChIInChI=1S/C24H28F9N3O3/c25-22(26,27)17-2-1-16(18(13-17)36-6-3-21(15-36)4-11-38-12-5-21)14-34-7-9-35(10-8-34)20(37)39-19(23(28,29)30)24(31,32)33/h1-2,13,19H,3-12,14-15H2
InChIKeyOOOQRTKEXJOOQK-UHFFFAOYSA-N
MW577.49 g/mol
LogP5.46
Rot. Bonds4

About 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

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 (PubChem CID 155521008) has the molecular formula C24H28F9N3O3 and a molecular weight of 577.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID155521008
Molecular FormulaC24H28F9N3O3
Molecular Weight577.49 g/mol
Exact Mass577.20
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCC3(CCOCC3)C2)CC1
InChIInChI=1S/C24H28F9N3O3/c25-22(26,27)17-2-1-16(18(13-17)36-6-3-21(15-36)4-11-38-12-5-21)14-34-7-9-35(10-8-34)20(37)39-19(23(28,29)30)24(31,32)33/h1-2,13,19H,3-12,14-15H2
InChIKeyOOOQRTKEXJOOQK-UHFFFAOYSA-N
XLogP5.46
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCC3(CCOCC3)C2)CC1.
What is the InChIKey of 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?
The InChIKey is OOOQRTKEXJOOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F9N3O3/c25-22(26,27)17-2-1-16(18(13-17)36-6-3-21(15-36)4-11-38-12-5-21)14-34-7-9-35(10-8-34)20(37)39-19(23(28,29)30)24(31,32)33/h1-2,13,19H,3-12,14-15H2.
What are the key properties of 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?
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 has a molecular weight of 577.49 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155521008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).