[1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone

C28H26F3N3O4 — CID 171685647

IUPAC[1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1nc(C)ccc1C(=O)N1CC2(CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2ccccc21
InChIInChI=1S/C28H26F3N3O4/c1-18-7-12-21(24(32-18)37-2)26(36)34-17-27(22-5-3-4-6-23(22)34)13-15-33(16-14-27)25(35)19-8-10-20(11-9-19)38-28(29,30)31/h3-12H,13-17H2,1-2H3
InChIKeyMLFDZWALULMDGB-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.13
Rot. Bonds4

About [1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone

[1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 171685647) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is [1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID171685647
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name[1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1nc(C)ccc1C(=O)N1CC2(CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2ccccc21
InChIInChI=1S/C28H26F3N3O4/c1-18-7-12-21(24(32-18)37-2)26(36)34-17-27(22-5-3-4-6-23(22)34)13-15-33(16-14-27)25(35)19-8-10-20(11-9-19)38-28(29,30)31/h3-12H,13-17H2,1-2H3
InChIKeyMLFDZWALULMDGB-UHFFFAOYSA-N
XLogP5.13
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate
CID 171684918
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 40676851
4-phenyl-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylic acid
CID 45433546
(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
CID 171684810
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692
phenyl(spiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone
CID 166223400
(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742354
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
2-(spiro[2H-indole-3,1'-cyclopentane]-1-carbonyl)pyridine-4-carboxylic acid
CID 122055995
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
1'-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
CID 175853428

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 171685647) is [1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone is COc1nc(C)ccc1C(=O)N1CC2(CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2ccccc21.
What is the InChIKey of [1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is MLFDZWALULMDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-18-7-12-21(24(32-18)37-2)26(36)34-17-27(22-5-3-4-6-23(22)34)13-15-33(16-14-27)25(35)19-8-10-20(11-9-19)38-28(29,30)31/h3-12H,13-17H2,1-2H3.
What are the key properties of [1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 525.53 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 171685647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).