[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone

C26H33ClFN5O — CID 134515496

IUPAC[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone
SMILESC=C(F)/C=C(\C)N1CCN(C(=O)c2cc(CN3CCN(c4ccccc4Cl)CC3)cn2C)CC1
InChIInChI=1S/C26H33ClFN5O/c1-20(28)16-21(2)31-12-14-33(15-13-31)26(34)25-17-22(18-29(25)3)19-30-8-10-32(11-9-30)24-7-5-4-6-23(24)27/h4-7,16-18H,1,8-15,19H2,2-3H3/b21-16+
InChIKeyQTOUPZCIVBRQIP-LTGZKZEYSA-N
MW486.04 g/mol
LogP4.15
Rot. Bonds6

About [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone (PubChem CID 134515496) has the molecular formula C26H33ClFN5O and a molecular weight of 486.04 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone
PubChem CID134515496
Molecular FormulaC26H33ClFN5O
Molecular Weight486.04 g/mol
Exact Mass485.24
IUPAC Name[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone
SMILESC=C(F)/C=C(\C)N1CCN(C(=O)c2cc(CN3CCN(c4ccccc4Cl)CC3)cn2C)CC1
InChIInChI=1S/C26H33ClFN5O/c1-20(28)16-21(2)31-12-14-33(15-13-31)26(34)25-17-22(18-29(25)3)19-30-8-10-32(11-9-30)24-7-5-4-6-23(24)27/h4-7,16-18H,1,8-15,19H2,2-3H3/b21-16+
InChIKeyQTOUPZCIVBRQIP-LTGZKZEYSA-N
XLogP4.15
TPSA34.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
CID 134499385
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone
CID 153300010
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
CID 134498311
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 147196714
[4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone
CID 142349483
5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 77078612
2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515571
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6468388
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
CID 134515492
3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515424
1-(2-chlorophenyl)-4-prop-1-en-2-ylpiperazine
CID 142506773

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone (CID 134515496) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone is C=C(F)/C=C(\C)N1CCN(C(=O)c2cc(CN3CCN(c4ccccc4Cl)CC3)cn2C)CC1.
What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone?
The InChIKey is QTOUPZCIVBRQIP-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H33ClFN5O/c1-20(28)16-21(2)31-12-14-33(15-13-31)26(34)25-17-22(18-29(25)3)19-30-8-10-32(11-9-30)24-7-5-4-6-23(24)27/h4-7,16-18H,1,8-15,19H2,2-3H3/b21-16+.
What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone?
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone has a molecular weight of 486.04 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 134515496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).