1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone

C50H53F8N5O3 — CID 161398463

IUPAC1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
SMILESCN(C)C(c1cccc2c(C(=O)C(F)(F)F)c[nH]c12)C1CCN(CCc2ccc(F)cc2)CC1.O=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C26H29F4N3O.C24H24F4N2O2/c1-32(2)24(18-11-14-33(15-12-18)13-10-17-6-8-19(27)9-7-17)21-5-3-4-20-22(16-31-23(20)21)25(34)26(28,29)30;25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28/h3-9,16,18,24,31H,10-15H2,1-2H3;1-7,14,16,22,29,31H,8-13H2
InChIKeyVTXLTQFOJKDXKJ-UHFFFAOYSA-N
MW923.99 g/mol
LogP10.65
Rot. Bonds13

About 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone

1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone (PubChem CID 161398463) has the molecular formula C50H53F8N5O3 and a molecular weight of 923.99 g/mol. Its IUPAC name is 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
PubChem CID161398463
Molecular FormulaC50H53F8N5O3
Molecular Weight923.99 g/mol
Exact Mass923.40
IUPAC Name1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
SMILESCN(C)C(c1cccc2c(C(=O)C(F)(F)F)c[nH]c12)C1CCN(CCc2ccc(F)cc2)CC1.O=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C26H29F4N3O.C24H24F4N2O2/c1-32(2)24(18-11-14-33(15-12-18)13-10-17-6-8-19(27)9-7-17)21-5-3-4-20-22(16-31-23(20)21)25(34)26(28,29)30;25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28/h3-9,16,18,24,31H,10-15H2,1-2H3;1-7,14,16,22,29,31H,8-13H2
InChIKeyVTXLTQFOJKDXKJ-UHFFFAOYSA-N
XLogP10.65
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.99
LogP ≤ 510.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone with MolForge

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Related Compounds

2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
CID 11190096
1-(1-Methyl-7-indolecarbonyl)-3-(RS)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(SR)-(phenylhydroxymethyl)pyrrolidine
CID 18723501
3-[2-(4-Benzoyl-piperazin-1-yl)-1-hydroxy-2-oxo-ethyl]-4-fluoro-1H-indole-7-carboxylic acid methylamide
CID 59067903
[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone
CID 59923085
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1H-indol-7-yl)methanone
CID 70257557
2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
CID 118357946
ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
CID 143095574
2,3-dihydro-1H-indol-7-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;7-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-1H-indole-3-carbonitrile;7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indole-3-carbonitrile;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
CID 157088342
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 157377642
2-Methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone
CID 159150067
2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone
CID 160196637
[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
CID 161231270

Frequently Asked Questions

What is the IUPAC name of 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The IUPAC name of 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone (CID 161398463) is 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone.
What is the SMILES notation for 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The canonical SMILES for 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone is CN(C)C(c1cccc2c(C(=O)C(F)(F)F)c[nH]c12)C1CCN(CCc2ccc(F)cc2)CC1.O=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F.
What is the InChIKey of 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The InChIKey is VTXLTQFOJKDXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O.C24H24F4N2O2/c1-32(2)24(18-11-14-33(15-12-18)13-10-17-6-8-19(27)9-7-17)21-5-3-4-20-22(16-31-23(20)21)25(34)26(28,29)30;25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28/h3-9,16,18,24,31H,10-15H2,1-2H3;1-7,14,16,22,29,31H,8-13H2.
What are the key properties of 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone has a molecular weight of 923.99 g/mol, XLogP of 10.65, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[dimethylamino-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone is sourced from PubChem (CID 161398463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).