1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid

C24H23F3N4O5 — CID 69074028

IUPAC1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O3.C2HF3O2/c1-13-9-16-19(27)12-22(29-20(16)10-14(13)2)5-7-26(8-6-22)21(28)15-3-4-17-18(11-15)24-25-23-17;3-2(4,5)1(6)7/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyRLFQURXEEBCKKU-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.85
Rot. Bonds1

About 1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid

1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid (PubChem CID 69074028) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
PubChem CID69074028
Molecular FormulaC24H23F3N4O5
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC Name1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O3.C2HF3O2/c1-13-9-16-19(27)12-22(29-20(16)10-14(13)2)5-7-26(8-6-22)21(28)15-3-4-17-18(11-15)24-25-23-17;3-2(4,5)1(6)7/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyRLFQURXEEBCKKU-UHFFFAOYSA-N
XLogP3.85
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 87679849
1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758276
6,7-dimethyl-1'-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 69072990
1'-(4-chlorobenzoyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 44769674
1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884680
6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
CID 69068713
6-chloro-7-methyl-1'-(3-methyl-2H-indazole-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 69077367
6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 68977663
6-chloro-7-methyl-1'-(3-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735213
6-chloro-1'-(3,4-dimethoxybenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758412
[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 37092246
6-chloro-7-methyl-1'-(pyridine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735231

Frequently Asked Questions

What is the IUPAC name of 1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid (CID 69074028) is 1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid is Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)O2.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is RLFQURXEEBCKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3.C2HF3O2/c1-13-9-16-19(27)12-22(29-20(16)10-14(13)2)5-7-26(8-6-22)21(28)15-3-4-17-18(11-15)24-25-23-17;3-2(4,5)1(6)7/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,24,25);(H,6,7).
What are the key properties of 1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 504.47 g/mol, XLogP of 3.85, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69074028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).