4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide

C57H71Cl2F4IN10O3 — CID 158337160

IUPAC4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide
SMILESC.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.Fc1ccc(N2CCNCC2)cc1F.I
InChIInChI=1S/C28H32ClF2N5O.C18H22ClN3O2.C10H12F2N2.CH4.HI/c1-20-21(19-33-9-11-35(12-10-33)26-6-4-3-5-23(26)29)17-27(32(20)2)28(37)36-15-13-34(14-16-36)22-7-8-24(30)25(31)18-22;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;11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;;/h3-8,17-18H,9-16,19H2,1-2H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);1-2,7,13H,3-6H2;1H4;1H
InChIKeyIUVAQAIFKLVILF-UHFFFAOYSA-N
MW1218.06 g/mol
LogP10.19
Rot. Bonds10

About 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide (PubChem CID 158337160) has the molecular formula C57H71Cl2F4IN10O3 and a molecular weight of 1218.06 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide
PubChem CID158337160
Molecular FormulaC57H71Cl2F4IN10O3
Molecular Weight1218.06 g/mol
Exact Mass1216.41
IUPAC Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide
SMILESC.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.Fc1ccc(N2CCNCC2)cc1F.I
InChIInChI=1S/C28H32ClF2N5O.C18H22ClN3O2.C10H12F2N2.CH4.HI/c1-20-21(19-33-9-11-35(12-10-33)26-6-4-3-5-23(26)29)17-27(32(20)2)28(37)36-15-13-34(14-16-36)22-7-8-24(30)25(31)18-22;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;11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;;/h3-8,17-18H,9-16,19H2,1-2H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);1-2,7,13H,3-6H2;1H4;1H
InChIKeyIUVAQAIFKLVILF-UHFFFAOYSA-N
XLogP10.19
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.06
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide with MolForge

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Related Compounds

4-[[4-[2-Chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
CID 134515636
4-[[4-[2-Chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
CID 134515639
4-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;methane;3-piperazin-1-ylbenzonitrile;hydroiodide
CID 157803773
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
N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;2-[[benzyl(methyl)amino]methyl]-6-chloropyridin-4-amine;4,6-dichloropyridine-2-carboxylic acid;N-[(4,6-dichloro-2-pyridinyl)methyl]-N-methyl-1-phenylmethanamine
CID 159198004
4-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide
CID 159305581
6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine
CID 159574432
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]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine
CID 159665767
dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride
CID 159954351
4-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide
CID 160540991
1-(3-Chlorophenyl)piperazine;[4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydroiodide
CID 160839057
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide?
The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide (CID 158337160) is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide?
The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide is C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.Fc1ccc(N2CCNCC2)cc1F.I.
What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide?
The InChIKey is IUVAQAIFKLVILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N5O.C18H22ClN3O2.C10H12F2N2.CH4.HI/c1-20-21(19-33-9-11-35(12-10-33)26-6-4-3-5-23(26)29)17-27(32(20)2)28(37)36-15-13-34(14-16-36)22-7-8-24(30)25(31)18-22;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;11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;;/h3-8,17-18H,9-16,19H2,1-2H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);1-2,7,13H,3-6H2;1H4;1H.
What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide?
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide has a molecular weight of 1218.06 g/mol, XLogP of 10.19, 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]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;1-(3,4-difluorophenyl)piperazine;methane;hydroiodide is sourced from PubChem (CID 158337160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).