1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

C28H30ClF6N5O5 — CID 155850786

IUPAC1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2nnc3n2C2(CCN(Cc4cccc(Cl)c4)CC2)CN(C)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28ClN5O.2C2HF3O2/c1-28-16-22-26-27-23(19-6-8-21(31-2)9-7-19)30(22)24(17-28)10-12-29(13-11-24)15-18-4-3-5-20(25)14-18;2*3-2(4,5)1(6)7/h3-9,14H,10-13,15-17H2,1-2H3;2*(H,6,7)
InChIKeyHTLJHUBKQXXCPZ-UHFFFAOYSA-N
MW666.02 g/mol
LogP5.31
Rot. Bonds4

About 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850786) has the molecular formula C28H30ClF6N5O5 and a molecular weight of 666.02 g/mol. Its IUPAC name is 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
PubChem CID155850786
Molecular FormulaC28H30ClF6N5O5
Molecular Weight666.02 g/mol
Exact Mass665.18
IUPAC Name1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2nnc3n2C2(CCN(Cc4cccc(Cl)c4)CC2)CN(C)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28ClN5O.2C2HF3O2/c1-28-16-22-26-27-23(19-6-8-21(31-2)9-7-19)30(22)24(17-28)10-12-29(13-11-24)15-18-4-3-5-20(25)14-18;2*3-2(4,5)1(6)7/h3-9,14H,10-13,15-17H2,1-2H3;2*(H,6,7)
InChIKeyHTLJHUBKQXXCPZ-UHFFFAOYSA-N
XLogP5.31
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.02
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155849820
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
methyl 3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;2,2,2-trifluoroacetic acid
CID 171693101
cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
CID 155869235
1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 155844213
[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155842463
methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155844722
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
8-[(3-methoxyphenyl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849573
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
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067

Frequently Asked Questions

What is the IUPAC name of 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 155850786) is 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is COc1ccc(-c2nnc3n2C2(CCN(Cc4cccc(Cl)c4)CC2)CN(C)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HTLJHUBKQXXCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O.2C2HF3O2/c1-28-16-22-26-27-23(19-6-8-21(31-2)9-7-19)30(22)24(17-28)10-12-29(13-11-24)15-18-4-3-5-20(25)14-18;2*3-2(4,5)1(6)7/h3-9,14H,10-13,15-17H2,1-2H3;2*(H,6,7).
What are the key properties of 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 666.02 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).