2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine

C73H89Cl2F4N13O3 — CID 158840882

About 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine

2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine (PubChem CID 158840882) has the molecular formula C73H89Cl2F4N13O3 and a molecular weight of 1343.50 g/mol. Its IUPAC name is 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine
• PubChem CID: 158840882
• Molecular Formula: C73H89Cl2F4N13O3
• Molecular Weight: 1343.50 g/mol
• Exact Mass: 1341.65
• IUPAC Name: 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine
• SMILES: C.C.C1CCNCC1.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.N#Cc1c(F)cccc1F.N#Cc1c(F)cccc1N1CCCCC1
• InChI: InChI=1S/C29H32ClFN6O.C18H22ClN3O2.C12H13FN2.C7H3F2N.C5H11N.2CH4/c1-21-22(20-34-10-12-36(13-11-34)27-8-4-3-6-24(27)30)18-28(33(21)2)29(38)37-16-14-35(15-17-37)26-9-5-7-25(31)23(26)19-32;1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;13-11-5-4-6-12(10(11)9-14)15-7-2-1-3-8-15;8-6-2-1-3-7(9)5(6)4-10;1-2-4-6-5-3-1;;/h3-9,18H,10-17,20H2,1-2H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);4-6H,1-3,7-8H2;1-3H;6H,1-5H2;2*1H4
• InChIKey: IYFNFFKSNRKTHF-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 170.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.50
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine?

The IUPAC name of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine (CID 158840882) is 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine.

What is the SMILES notation for 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine?

The canonical SMILES for 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine is C.C.C1CCNCC1.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.N#Cc1c(F)cccc1F.N#Cc1c(F)cccc1N1CCCCC1.

What is the InChIKey of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine?

The InChIKey is IYFNFFKSNRKTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O.C18H22ClN3O2.C12H13FN2.C7H3F2N.C5H11N.2CH4/c1-21-22(20-34-10-12-36(13-11-34)27-8-4-3-6-24(27)30)18-28(33(21)2)29(38)37-16-14-35(15-17-37)26-9-5-7-25(31)23(26)19-32;1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;13-11-5-4-6-12(10(11)9-14)15-7-2-1-3-8-15;8-6-2-1-3-7(9)5(6)4-10;1-2-4-6-5-3-1;;/h3-9,18H,10-17,20H2,1-2H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);4-6H,1-3,7-8H2;1-3H;6H,1-5H2;2*1H4.

What are the key properties of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine?

2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine has a molecular weight of 1343.50 g/mol, XLogP of 13.85, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-piperidin-1-ylbenzonitrile;methane;piperidine is sourced from PubChem (CID 158840882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).