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

C50H56Cl3F6N5O4 — CID 158953093

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;methane;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;methane;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine (PubChem CID 158953093) has the molecular formula C50H56Cl3F6N5O4 and a molecular weight of 1011.38 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;methane;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158953093
• Molecular Formula: C50H56Cl3F6N5O4
• Molecular Weight: 1011.38 g/mol
• Exact Mass: 1009.33
• IUPAC Name: 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
• SMILES: C.C.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
• InChI: InChI=1S/C23H22ClF3N2O2.C13H16F3NO.C10H7Cl2NO.C2H3N.2CH4/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;2*1H4
• InChIKey: JLRFFKDNXWMJGI-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 123.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.38
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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;methane;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;methane;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine (CID 158953093) 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;methane;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;methane;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;methane;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine is C.C.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;methane;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?

The InChIKey is JLRFFKDNXWMJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O2.C13H16F3NO.C10H7Cl2NO.C2H3N.2CH4/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;2*1H4.

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;methane;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;methane;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine has a molecular weight of 1011.38 g/mol, XLogP of 13.94, 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;methane;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 158953093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).