(3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane

C15H20F3N3O — CID 97394012

IUPAC(3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
SMILESCC(C)[C@@H]1CO[C@]2(CCN(c3nccc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C15H20F3N3O/c1-10(2)11-7-14(22-8-11)4-6-21(9-14)13-19-5-3-12(20-13)15(16,17)18/h3,5,10-11H,4,6-9H2,1-2H3/t11-,14+/m0/s1
InChIKeyLOESOPJPJRGQTL-SMDDNHRTSA-N
MW315.34 g/mol
LogP3.14
Rot. Bonds2

About (3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane

(3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 97394012) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is (3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
PubChem CID97394012
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name(3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
SMILESCC(C)[C@@H]1CO[C@]2(CCN(c3nccc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C15H20F3N3O/c1-10(2)11-7-14(22-8-11)4-6-21(9-14)13-19-5-3-12(20-13)15(16,17)18/h3,5,10-11H,4,6-9H2,1-2H3/t11-,14+/m0/s1
InChIKeyLOESOPJPJRGQTL-SMDDNHRTSA-N
XLogP3.14
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-7-(4-methylpyrimidin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
CID 97597976
8-(Methoxymethyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 177009414
5-Cyclohexyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 53614215
N,N-bis(oxolan-2-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 71940033
(3R*,4R*)-3-cyclobutyl-4-methyl-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-pyrrolidinol
CID 72892503
N-[(2-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 80189749
(3R,5R)-5-cyclohexyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 95338092
(3S,5R)-5-cyclohexyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 95338093
N,N-bis[[(2S)-oxolan-2-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 97018368
N-[[(2S)-oxolan-2-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 97018369
N,N-bis[[(2R)-oxolan-2-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 97018370
(3S,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
CID 97394011

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane (CID 97394012) is (3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane is CC(C)[C@@H]1CO[C@]2(CCN(c3nccc(C(F)(F)F)n3)C2)C1.
What is the InChIKey of (3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is LOESOPJPJRGQTL-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-10(2)11-7-14(22-8-11)4-6-21(9-14)13-19-5-3-12(20-13)15(16,17)18/h3,5,10-11H,4,6-9H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of (3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
(3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 315.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97394012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).