N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide

C27H31FN4O2 — CID 37213673

IUPACN-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cc(C)n(-c3ccccc3F)c2C)CC1
InChIInChI=1S/C27H31FN4O2/c1-18-8-7-9-19(2)26(18)29-25(33)17-30-12-14-31(15-13-30)27(34)22-16-20(3)32(21(22)4)24-11-6-5-10-23(24)28/h5-11,16H,12-15,17H2,1-4H3,(H,29,33)
InChIKeyVJGHIGZOSPQSDX-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.25
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide (PubChem CID 37213673) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide
PubChem CID37213673
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cc(C)n(-c3ccccc3F)c2C)CC1
InChIInChI=1S/C27H31FN4O2/c1-18-8-7-9-19(2)26(18)29-25(33)17-30-12-14-31(15-13-30)27(34)22-16-20(3)32(21(22)4)24-11-6-5-10-23(24)28/h5-11,16H,12-15,17H2,1-4H3,(H,29,33)
InChIKeyVJGHIGZOSPQSDX-UHFFFAOYSA-N
XLogP4.25
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39760038
2-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850854
[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533673
N-(2,6-dimethylphenyl)-2-[4-[2-(2-phenylethyl)benzoyl]piperazin-1-yl]acetamide
CID 37213698
N-(2,6-dimethylphenyl)-2-[4-(3-ethoxynaphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 17499597
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9435782
3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 46569274
N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150835
4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 27850994
N-(2,6-dimethylphenyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22107886
2-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021429
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 15999180

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide (CID 37213673) is N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cc(C)n(-c3ccccc3F)c2C)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is VJGHIGZOSPQSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-18-8-7-9-19(2)26(18)29-25(33)17-30-12-14-31(15-13-30)27(34)22-16-20(3)32(21(22)4)24-11-6-5-10-23(24)28/h5-11,16H,12-15,17H2,1-4H3,(H,29,33).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 462.57 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 37213673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).