(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C19H25F4N3O5 — CID 155825284

IUPAC(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CC[C@]3(C[C@@H](OCC4CCOCC4)CO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN3O3.C2HF3O2/c18-14-8-19-16(20-9-14)21-4-3-17(12-21)7-15(11-24-17)23-10-13-1-5-22-6-2-13;3-2(4,5)1(6)7/h8-9,13,15H,1-7,10-12H2;(H,6,7)/t15-,17+;/m1./s1
InChIKeyXKELIOWQWZXFAZ-KALLACGZSA-N
MW451.42 g/mol
LogP2.43
Rot. Bonds4

About (3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155825284) has the molecular formula C19H25F4N3O5 and a molecular weight of 451.42 g/mol. Its IUPAC name is (3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155825284
Molecular FormulaC19H25F4N3O5
Molecular Weight451.42 g/mol
Exact Mass451.17
IUPAC Name(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CC[C@]3(C[C@@H](OCC4CCOCC4)CO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN3O3.C2HF3O2/c18-14-8-19-16(20-9-14)21-4-3-17(12-21)7-15(11-24-17)23-10-13-1-5-22-6-2-13;3-2(4,5)1(6)7/h8-9,13,15H,1-7,10-12H2;(H,6,7)/t15-,17+;/m1./s1
InChIKeyXKELIOWQWZXFAZ-KALLACGZSA-N
XLogP2.43
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021444
(3R,5S)-3-(cyclopropylmethoxy)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 97419933
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97419963
(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 124783867
(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155823803
8-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155827206
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155828034
7-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829275
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830363
1-[[2-(5-Fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155830952
9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155831630
2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155831987

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155825284) is (3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Fc1cnc(N2CC[C@]3(C[C@@H](OCC4CCOCC4)CO3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is XKELIOWQWZXFAZ-KALLACGZSA-N. The full InChI is InChI=1S/C17H24FN3O3.C2HF3O2/c18-14-8-19-16(20-9-14)21-4-3-17(12-21)7-15(11-24-17)23-10-13-1-5-22-6-2-13;3-2(4,5)1(6)7/h8-9,13,15H,1-7,10-12H2;(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of (3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 451.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).