1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate

C17H15F9N4O3 — CID 164772580

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(Nc1cnc(C(F)(F)F)nc1)[C@@H]1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C17H15F9N4O3/c18-15(19,20)11(16(21,22)23)33-13(32)30-3-1-14(2-4-30)5-9(14)10(31)29-8-6-27-12(28-7-8)17(24,25)26/h6-7,9,11H,1-5H2,(H,29,31)/t9-/m0/s1
InChIKeyUHKIHGSMHDAVNS-VIFPVBQESA-N
MW494.31 g/mol
LogP4.17
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 164772580) has the molecular formula C17H15F9N4O3 and a molecular weight of 494.31 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID164772580
Molecular FormulaC17H15F9N4O3
Molecular Weight494.31 g/mol
Exact Mass494.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(Nc1cnc(C(F)(F)F)nc1)[C@@H]1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C17H15F9N4O3/c18-15(19,20)11(16(21,22)23)33-13(32)30-3-1-14(2-4-30)5-9(14)10(31)29-8-6-27-12(28-7-8)17(24,25)26/h6-7,9,11H,1-5H2,(H,29,31)/t9-/m0/s1
InChIKeyUHKIHGSMHDAVNS-VIFPVBQESA-N
XLogP4.17
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299058
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 (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane
CID 165078682
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate
CID 167068826
(2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid
CID 172732798
tert-butyl 2-[[6-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299121
N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane
CID 145310257
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 89480837
5-N-(4-fluorophenyl)-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646111
(2S,3S)-5-N-(4-fluorophenyl)-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492534
2-(1,3-thiazol-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid
CID 174166972

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of 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) is 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is O=C(Nc1cnc(C(F)(F)F)nc1)[C@@H]1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is UHKIHGSMHDAVNS-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15F9N4O3/c18-15(19,20)11(16(21,22)23)33-13(32)30-3-1-14(2-4-30)5-9(14)10(31)29-8-6-27-12(28-7-8)17(24,25)26/h6-7,9,11H,1-5H2,(H,29,31)/t9-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 494.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 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 (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 164772580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).