8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)

C26H27F10N3O7 — CID 118747256

IUPAC8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(N2CCCC3(CN(Cc4ccncc4)CCO3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN3O.3C2HF3O2/c21-18-3-1-4-19(13-18)24-10-2-7-20(16-24)15-23(11-12-25-20)14-17-5-8-22-9-6-17;3*3-2(4,5)1(6)7/h1,3-6,8-9,13H,2,7,10-12,14-16H2;3*(H,6,7)
InChIKeyKDAPPEORXUNNLV-UHFFFAOYSA-N
MW683.50 g/mol
LogP4.99
Rot. Bonds3

About 8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)

8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747256) has the molecular formula C26H27F10N3O7 and a molecular weight of 683.50 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747256
Molecular FormulaC26H27F10N3O7
Molecular Weight683.50 g/mol
Exact Mass683.17
IUPAC Name8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(N2CCCC3(CN(Cc4ccncc4)CCO3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN3O.3C2HF3O2/c21-18-3-1-4-19(13-18)24-10-2-7-20(16-24)15-23(11-12-25-20)14-17-5-8-22-9-6-17;3*3-2(4,5)1(6)7/h1,3-6,8-9,13H,2,7,10-12,14-16H2;3*(H,6,7)
InChIKeyKDAPPEORXUNNLV-UHFFFAOYSA-N
XLogP4.99
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.50
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134072499
8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171693195
(6S)-8-(3-fluorophenyl)-4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372362
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155828555
(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396493
[8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone
CID 134074046
8-pyridin-3-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131640266
4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659019
4-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155863295
N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155833299
4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155850213
8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155855181

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (CID 118747256) is 8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) is Fc1cccc(N2CCCC3(CN(Cc4ccncc4)CCO3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KDAPPEORXUNNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O.3C2HF3O2/c21-18-3-1-4-19(13-18)24-10-2-7-20(16-24)15-23(11-12-25-20)14-17-5-8-22-9-6-17;3*3-2(4,5)1(6)7/h1,3-6,8-9,13H,2,7,10-12,14-16H2;3*(H,6,7).
What are the key properties of 8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 683.50 g/mol, XLogP of 4.99, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).