3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)

C25H28F7N3O6 — CID 155857030

IUPAC3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(NCC2COC3(COCCN(Cc4cccnc4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26FN3O2.2C2HF3O2/c22-19-4-1-5-20(9-19)24-12-18-10-21(27-14-18)15-25(7-8-26-16-21)13-17-3-2-6-23-11-17;2*3-2(4,5)1(6)7/h1-6,9,11,18,24H,7-8,10,12-16H2;2*(H,6,7)
InChIKeyHPZZQDKNVBQZBZ-UHFFFAOYSA-N
MW599.50 g/mol
LogP4.21
Rot. Bonds5

About 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)

3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857030) has the molecular formula C25H28F7N3O6 and a molecular weight of 599.50 g/mol. Its IUPAC name is 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)
PubChem CID155857030
Molecular FormulaC25H28F7N3O6
Molecular Weight599.50 g/mol
Exact Mass599.19
IUPAC Name3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(NCC2COC3(COCCN(Cc4cccnc4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26FN3O2.2C2HF3O2/c22-19-4-1-5-20(9-19)24-12-18-10-21(27-14-18)15-25(7-8-26-16-21)13-17-3-2-6-23-11-17;2*3-2(4,5)1(6)7/h1-6,9,11,18,24H,7-8,10,12-16H2;2*(H,6,7)
InChIKeyHPZZQDKNVBQZBZ-UHFFFAOYSA-N
XLogP4.21
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.50
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 131661264
N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 155841832
3-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 131655708
N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 134077586
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188
3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155842690
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694300
7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689944
4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 171696100
6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
CID 155841330
(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155863457

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid) (CID 155857030) is 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(NCC2COC3(COCCN(Cc4cccnc4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HPZZQDKNVBQZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2.2C2HF3O2/c22-19-4-1-5-20(9-19)24-12-18-10-21(27-14-18)15-25(7-8-26-16-21)13-17-3-2-6-23-11-17;2*3-2(4,5)1(6)7/h1-6,9,11,18,24H,7-8,10,12-16H2;2*(H,6,7).
What are the key properties of 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)?
3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).