1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

C24H24F6N2O4 — CID 171321288

IUPAC1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESC1=CC2(CCN(CCc3ccncc3)CC2)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2.2C2HF3O2/c1-2-4-19-18(3-1)5-9-20(19)10-15-22(16-11-20)14-8-17-6-12-21-13-7-17;2*3-2(4,5)1(6)7/h1-7,9,12-13H,8,10-11,14-16H2;2*(H,6,7)
InChIKeyXXHQJJJJNBHVKZ-UHFFFAOYSA-N
MW518.45 g/mol
LogP4.95
Rot. Bonds3

About 1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 171321288) has the molecular formula C24H24F6N2O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is 1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
PubChem CID171321288
Molecular FormulaC24H24F6N2O4
Molecular Weight518.45 g/mol
Exact Mass518.16
IUPAC Name1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESC1=CC2(CCN(CCc3ccncc3)CC2)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2.2C2HF3O2/c1-2-4-19-18(3-1)5-9-20(19)10-15-22(16-11-20)14-8-17-6-12-21-13-7-17;2*3-2(4,5)1(6)7/h1-7,9,12-13H,8,10-11,14-16H2;2*(H,6,7)
InChIKeyXXHQJJJJNBHVKZ-UHFFFAOYSA-N
XLogP4.95
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 154890890
methane;2-[9-(2-pyridin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
CID 161215347
6-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)pyridine-2-carboxylic acid
CID 122558950
1'-(2-pyridin-4-ylethyl)-2-(2,2,2-trifluoroethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]
CID 121359940
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
CID 58913440
1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid
CID 154890726
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
CID 22942344
1'-[2-(9-ethylcarbazol-3-yl)ethyl]spiro[indene-1,4'-piperidine]
CID 57403720
3-methyl-1-(2-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 63136416
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
2,2-dimethyl-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-1-one
CID 21307058
8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155847491

Frequently Asked Questions

What is the IUPAC name of 1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 171321288) is 1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is C1=CC2(CCN(CCc3ccncc3)CC2)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XXHQJJJJNBHVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2.2C2HF3O2/c1-2-4-19-18(3-1)5-9-20(19)10-15-22(16-11-20)14-8-17-6-12-21-13-7-17;2*3-2(4,5)1(6)7/h1-7,9,12-13H,8,10-11,14-16H2;2*(H,6,7).
What are the key properties of 1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.45 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171321288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).