3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid

C20H24F3N3O3 — CID 155836166

IUPAC3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCC(C)Cn1cnc2c1C1(CCNCC1)Oc1ccccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O.C2HF3O2/c1-13(2)11-21-12-20-16-14-5-3-4-6-15(14)22-18(17(16)21)7-9-19-10-8-18;3-2(4,5)1(6)7/h3-6,12-13,19H,7-11H2,1-2H3;(H,6,7)
InChIKeyTXIOTASUFCYSOY-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.81
Rot. Bonds2

About 3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid

3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155836166) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155836166
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCC(C)Cn1cnc2c1C1(CCNCC1)Oc1ccccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O.C2HF3O2/c1-13(2)11-21-12-20-16-14-5-3-4-6-15(14)22-18(17(16)21)7-9-19-10-8-18;3-2(4,5)1(6)7/h3-6,12-13,19H,7-11H2,1-2H3;(H,6,7)
InChIKeyTXIOTASUFCYSOY-UHFFFAOYSA-N
XLogP3.81
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836930
1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155847994
3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid
CID 69328222
1-(2-methylpropyl)piperazine;2,2,2-trifluoroacetic acid
CID 118367131
(4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone
CID 67463639
1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 171693675
1-methyl-4-(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171689835
4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-phenylpiperidine
CID 62710402
N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 154889857
2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155834844
4-propan-2-ylpiperidin-4-ol;2,2,2-trifluoroacetic acid
CID 68600448
(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid
CID 155836861

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155836166) is 3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid is CC(C)Cn1cnc2c1C1(CCNCC1)Oc1ccccc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is TXIOTASUFCYSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.C2HF3O2/c1-13(2)11-21-12-20-16-14-5-3-4-6-15(14)22-18(17(16)21)7-9-19-10-8-18;3-2(4,5)1(6)7/h3-6,12-13,19H,7-11H2,1-2H3;(H,6,7).
What are the key properties of 3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 411.42 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).