4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine

C56H66Cl2F4N10O3 — CID 160881065

About 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine (PubChem CID 160881065) has the molecular formula C56H66Cl2F4N10O3 and a molecular weight of 1074.11 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine.

Molecular Properties

• Compound Name: 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine
• PubChem CID: 160881065
• Molecular Formula: C56H66Cl2F4N10O3
• Molecular Weight: 1074.11 g/mol
• Exact Mass: 1072.46
• IUPAC Name: 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine
• SMILES: C[C@H]1CN(c2ccc(F)c(F)c2)CCN1.C[C@H]1CN(c2ccc(F)c(F)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.Cn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)O
• InChI: InChI=1S/C28H32ClF2N5O.C17H20ClN3O2.C11H14F2N2/c1-20-17-35(22-7-8-24(30)25(31)16-22)13-14-36(20)28(37)27-15-21(18-32(27)2)19-33-9-11-34(12-10-33)26-6-4-3-5-23(26)29;1-19-11-13(10-16(19)17(22)23)12-20-6-8-21(9-7-20)15-5-3-2-4-14(15)18;1-8-7-15(5-4-14-8)9-2-3-10(12)11(13)6-9/h3-8,15-16,18,20H,9-14,17,19H2,1-2H3;2-5,10-11H,6-9,12H2,1H3,(H,22,23);2-3,6,8,14H,4-5,7H2,1H3/t20-;;8-/m0.0/s1
• InChIKey: SNANCJKQHMNFER-MPYPIZOQSA-N
• XLogP: 9.09
• TPSA: 98.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.11
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine?

The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine (CID 160881065) is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine.

What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine?

The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine is C[C@H]1CN(c2ccc(F)c(F)c2)CCN1.C[C@H]1CN(c2ccc(F)c(F)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.Cn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)O.

What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine?

The InChIKey is SNANCJKQHMNFER-MPYPIZOQSA-N. The full InChI is InChI=1S/C28H32ClF2N5O.C17H20ClN3O2.C11H14F2N2/c1-20-17-35(22-7-8-24(30)25(31)16-22)13-14-36(20)28(37)27-15-21(18-32(27)2)19-33-9-11-34(12-10-33)26-6-4-3-5-23(26)29;1-19-11-13(10-16(19)17(22)23)12-20-6-8-21(9-7-20)15-5-3-2-4-14(15)18;1-8-7-15(5-4-14-8)9-2-3-10(12)11(13)6-9/h3-8,15-16,18,20H,9-14,17,19H2,1-2H3;2-5,10-11H,6-9,12H2,1H3,(H,22,23);2-3,6,8,14H,4-5,7H2,1H3/t20-;;8-/m0.0/s1.

What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine?

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine has a molecular weight of 1074.11 g/mol, XLogP of 9.09, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,4-difluorophenyl)-2-methylpiperazin-1-yl]methanone;(3S)-1-(3,4-difluorophenyl)-3-methylpiperazine is sourced from PubChem (CID 160881065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).