6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C24H22F3N3O3 — CID 87679849

IUPAC6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)CC1)O2
InChIInChI=1S/C24H22F3N3O3/c1-13-9-16-19(31)12-23(33-20(16)10-14(13)2)5-7-30(8-6-23)21(32)15-3-4-17-18(11-15)29-22(28-17)24(25,26)27/h3-4,9-11H,5-8,12H2,1-2H3,(H,28,29)
InChIKeyINYSBTPEZVAHDS-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.84
Rot. Bonds1

About 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 87679849) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID87679849
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)CC1)O2
InChIInChI=1S/C24H22F3N3O3/c1-13-9-16-19(31)12-23(33-20(16)10-14(13)2)5-7-30(8-6-23)21(32)15-3-4-17-18(11-15)29-22(28-17)24(25,26)27/h3-4,9-11H,5-8,12H2,1-2H3,(H,28,29)
InChIKeyINYSBTPEZVAHDS-UHFFFAOYSA-N
XLogP4.84
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

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Related Compounds

1'-(2H-benzotriazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
CID 69074028
1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758276
6-methyl-1'-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46973213
1'-(4-chlorobenzoyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 44769674
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
6,7-dimethyl-1'-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 69072990
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
6-chloro-7-methyl-1'-(3-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735213
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741069
6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 68977663
1'-[3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260579
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 87679849) is 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)CC1)O2.
What is the InChIKey of 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is INYSBTPEZVAHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-13-9-16-19(31)12-23(33-20(16)10-14(13)2)5-7-30(8-6-23)21(32)15-3-4-17-18(11-15)29-22(28-17)24(25,26)27/h3-4,9-11H,5-8,12H2,1-2H3,(H,28,29).
What are the key properties of 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 457.45 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 87679849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).