acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine

C48H48Cl3F6N5O4 — CID 158302874

IUPACacetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESCC#N.FC(F)(F)c1ccc(OCC2CCCNC2)cc1.O=C(CCl)c1c[nH]c2ccc(Cl)cc12.O=C(CN1CCCC(COc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H22ClF3N2O2.C13H16F3NO.C10H7Cl2NO.C2H3N/c24-17-5-8-21-19(10-17)20(11-28-21)22(30)13-29-9-1-2-15(12-29)14-31-18-6-3-16(4-7-18)23(25,26)27;14-13(15,16)11-3-5-12(6-4-11)18-9-10-2-1-7-17-8-10;11-4-10(14)8-5-13-9-2-1-6(12)3-7(8)9;1-2-3/h3-8,10-11,15,28H,1-2,9,12-14H2;3-6,10,17H,1-2,7-9H2;1-3,5,13H,4H2;1H3
InChIKeyGMSCIJSPCPOIBM-UHFFFAOYSA-N
MW979.29 g/mol
LogP12.67
Rot. Bonds11

About acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine

acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine (PubChem CID 158302874) has the molecular formula C48H48Cl3F6N5O4 and a molecular weight of 979.29 g/mol. Its IUPAC name is acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Nameacetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
PubChem CID158302874
Molecular FormulaC48H48Cl3F6N5O4
Molecular Weight979.29 g/mol
Exact Mass977.27
IUPAC Nameacetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESCC#N.FC(F)(F)c1ccc(OCC2CCCNC2)cc1.O=C(CCl)c1c[nH]c2ccc(Cl)cc12.O=C(CN1CCCC(COc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H22ClF3N2O2.C13H16F3NO.C10H7Cl2NO.C2H3N/c24-17-5-8-21-19(10-17)20(11-28-21)22(30)13-29-9-1-2-15(12-29)14-31-18-6-3-16(4-7-18)23(25,26)27;14-13(15,16)11-3-5-12(6-4-11)18-9-10-2-1-7-17-8-10;11-4-10(14)8-5-13-9-2-1-6(12)3-7(8)9;1-2-3/h3-8,10-11,15,28H,1-2,9,12-14H2;3-6,10,17H,1-2,7-9H2;1-3,5,13H,4H2;1H3
InChIKeyGMSCIJSPCPOIBM-UHFFFAOYSA-N
XLogP12.67
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.29
LogP ≤ 512.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine with MolForge

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Related Compounds

1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 21902047
1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;ethane
CID 143089621
1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone
CID 143089634
CID 157894446
CID 157894446
5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;5-chloro-N-(piperidin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;1-(2-chloropropan-2-yl)-4-methoxybenzene;methane
CID 158261374
CID 158748665
CID 158748665
acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;methane;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 158953093
1-[1-[3-[4-(2-Chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 159342762
acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;methane;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 159948544
methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate
CID 162136538
5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride
CID 167583113
methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate
CID 157213740

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The IUPAC name of acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine (CID 158302874) is acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine.
What is the SMILES notation for acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The canonical SMILES for acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine is CC#N.FC(F)(F)c1ccc(OCC2CCCNC2)cc1.O=C(CCl)c1c[nH]c2ccc(Cl)cc12.O=C(CN1CCCC(COc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The InChIKey is GMSCIJSPCPOIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O2.C13H16F3NO.C10H7Cl2NO.C2H3N/c24-17-5-8-21-19(10-17)20(11-28-21)22(30)13-29-9-1-2-15(12-29)14-31-18-6-3-16(4-7-18)23(25,26)27;14-13(15,16)11-3-5-12(6-4-11)18-9-10-2-1-7-17-8-10;11-4-10(14)8-5-13-9-2-1-6(12)3-7(8)9;1-2-3/h3-8,10-11,15,28H,1-2,9,12-14H2;3-6,10,17H,1-2,7-9H2;1-3,5,13H,4H2;1H3.
What are the key properties of acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine has a molecular weight of 979.29 g/mol, XLogP of 12.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 158302874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).