(5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one

C18H23F3N4O2 — CID 58653420

IUPAC(5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1N(C2CCOCC2)CC[C@@]12CCCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)14-2-7-22-16(23-14)24-8-1-5-17(12-24)6-9-25(15(17)26)13-3-10-27-11-4-13/h2,7,13H,1,3-6,8-12H2/t17-/m1/s1
InChIKeyXVAGVGACOWVRIV-QGZVFWFLSA-N
MW384.40 g/mol
LogP2.49
Rot. Bonds2

About (5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one

(5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 58653420) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is (5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one
PubChem CID58653420
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name(5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1N(C2CCOCC2)CC[C@@]12CCCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)14-2-7-22-16(23-14)24-8-1-5-17(12-24)6-9-25(15(17)26)13-3-10-27-11-4-13/h2,7,13H,1,3-6,8-12H2/t17-/m1/s1
InChIKeyXVAGVGACOWVRIV-QGZVFWFLSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US11142526, Example 202
CID 137532977
2-[1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione
CID 2796300
2-Allyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70710344
7-Isopropyl-2-[4-(trifluoromethyl)pyrimidin-2-YL]-2,7-diazaspiro[4.5]decan-6-one
CID 72871782
2-[4-(methylamino)-2-pyrimidinyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72864095
piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone
CID 46103346
morpholin-4-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone
CID 46103352
9-Methyl-3-[4-(trifluoromethyl)pyrimidin-2-YL]-3,9-diazaspiro[5.6]dodecan-10-one
CID 56706376
7-Methyl-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
CID 56863165
2-Isopropyl-8-[4-(trifluoromethyl)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70729931
[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 11533359
[(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 11619740

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of (5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one (CID 58653420) is (5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one is O=C1N(C2CCOCC2)CC[C@@]12CCCN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of (5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is XVAGVGACOWVRIV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c19-18(20,21)14-2-7-22-16(23-14)24-8-1-5-17(12-24)6-9-25(15(17)26)13-3-10-27-11-4-13/h2,7,13H,1,3-6,8-12H2/t17-/m1/s1.
What are the key properties of (5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one?
(5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 384.40 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 58653420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).