ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C25H32F6N4O3 — CID 142538384

IUPACethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2C(=O)C2(c3cnc(C4CC4)nc3)CC2)CC1
InChIInChI=1S/C23H26F6N4O3.C2H6/c24-22(25,26)17(23(27,28)29)36-19(35)32-10-7-20(8-11-32)4-1-9-33(20)18(34)21(5-6-21)15-12-30-16(31-13-15)14-2-3-14;1-2/h12-14,17H,1-11H2;1-2H3
InChIKeyQNLUCJQMPZPYAH-UHFFFAOYSA-N
MW550.54 g/mol
LogP5.50
Rot. Bonds4

About ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 142538384) has the molecular formula C25H32F6N4O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID142538384
Molecular FormulaC25H32F6N4O3
Molecular Weight550.54 g/mol
Exact Mass550.24
IUPAC Nameethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2C(=O)C2(c3cnc(C4CC4)nc3)CC2)CC1
InChIInChI=1S/C23H26F6N4O3.C2H6/c24-22(25,26)17(23(27,28)29)36-19(35)32-10-7-20(8-11-32)4-1-9-33(20)18(34)21(5-6-21)15-12-30-16(31-13-15)14-2-3-14;1-2/h12-14,17H,1-11H2;1-2H3
InChIKeyQNLUCJQMPZPYAH-UHFFFAOYSA-N
XLogP5.50
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 1-acetyl-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538557
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 164732527
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538617
1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 161444092
1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 157271213
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299166
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 164772562
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 164772580
1,1,1-trifluoropropan-2-yl 1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159424516
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate
CID 123284912
1,1,1-trifluoropropan-2-yl 1-(1H-indole-5-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159270992
7-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 151741390

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 142538384) is ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2C(=O)C2(c3cnc(C4CC4)nc3)CC2)CC1.
What is the InChIKey of ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is QNLUCJQMPZPYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N4O3.C2H6/c24-22(25,26)17(23(27,28)29)36-19(35)32-10-7-20(8-11-32)4-1-9-33(20)18(34)21(5-6-21)15-12-30-16(31-13-15)14-2-3-14;1-2/h12-14,17H,1-11H2;1-2H3.
What are the key properties of ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 550.54 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 142538384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).