1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid

C26H27F4N3O4 — CID 155847994

IUPAC1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCOCCn1cnc2c1C1(CCN(Cc3cccc(F)c3)CC1)Oc1ccccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26FN3O2.C2HF3O2/c1-29-14-13-28-17-26-22-20-7-2-3-8-21(20)30-24(23(22)28)9-11-27(12-10-24)16-18-5-4-6-19(25)15-18;3-2(4,5)1(6)7/h2-8,15,17H,9-14,16H2,1H3;(H,6,7)
InChIKeyGWNFKJPUJWEUHS-UHFFFAOYSA-N
MW521.51 g/mol
LogP4.85
Rot. Bonds5

About 1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid

1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155847994) has the molecular formula C26H27F4N3O4 and a molecular weight of 521.51 g/mol. Its IUPAC name is 1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155847994
Molecular FormulaC26H27F4N3O4
Molecular Weight521.51 g/mol
Exact Mass521.19
IUPAC Name1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCOCCn1cnc2c1C1(CCN(Cc3cccc(F)c3)CC1)Oc1ccccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26FN3O2.C2HF3O2/c1-29-14-13-28-17-26-22-20-7-2-3-8-21(20)30-24(23(22)28)9-11-27(12-10-24)16-18-5-4-6-19(25)15-18;3-2(4,5)1(6)7/h2-8,15,17H,9-14,16H2,1H3;(H,6,7)
InChIKeyGWNFKJPUJWEUHS-UHFFFAOYSA-N
XLogP4.85
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155834191
3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836166
7-[(3-fluorophenyl)methyl]-9-(2-methoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155824172
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
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-[(3-fluorophenyl)methyl]-4-(2-methoxyethyl)piperazine
CID 121458782
5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid
CID 53300726
2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155826898
1'-[(3-fluorophenyl)methyl]-3,7-dimethylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155844570
1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155843690
2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155849197

Frequently Asked Questions

What is the IUPAC name of 1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155847994) is 1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid is COCCn1cnc2c1C1(CCN(Cc3cccc(F)c3)CC1)Oc1ccccc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is GWNFKJPUJWEUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2.C2HF3O2/c1-29-14-13-28-17-26-22-20-7-2-3-8-21(20)30-24(23(22)28)9-11-27(12-10-24)16-18-5-4-6-19(25)15-18;3-2(4,5)1(6)7/h2-8,15,17H,9-14,16H2,1H3;(H,6,7).
What are the key properties of 1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 521.51 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).