1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one

C33H42FN3O3 — CID 42791971

IUPAC1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
SMILESCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3ccccc3F)c2C)CC1
InChIInChI=1S/C33H42FN3O3/c1-4-5-6-7-8-9-10-15-32(38)35-20-22-36(23-21-35)33(39)28-24-31(26-16-18-27(40-3)19-17-26)37(25(28)2)30-14-12-11-13-29(30)34/h11-14,16-19,24H,4-10,15,20-23H2,1-3H3
InChIKeyNNZNRCGZWDZTLL-UHFFFAOYSA-N
MW547.72 g/mol
LogP7.03
Rot. Bonds12

About 1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one

1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one (PubChem CID 42791971) has the molecular formula C33H42FN3O3 and a molecular weight of 547.72 g/mol. Its IUPAC name is 1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
PubChem CID42791971
Molecular FormulaC33H42FN3O3
Molecular Weight547.72 g/mol
Exact Mass547.32
IUPAC Name1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
SMILESCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3ccccc3F)c2C)CC1
InChIInChI=1S/C33H42FN3O3/c1-4-5-6-7-8-9-10-15-32(38)35-20-22-36(23-21-35)33(39)28-24-31(26-16-18-27(40-3)19-17-26)37(25(28)2)30-14-12-11-13-29(30)34/h11-14,16-19,24H,4-10,15,20-23H2,1-3H3
InChIKeyNNZNRCGZWDZTLL-UHFFFAOYSA-N
XLogP7.03
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42792061
1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42666460
cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42791959
N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3987229
(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42785490
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666461
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 7231060
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 42785550
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 3486624
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one?
The IUPAC name of 1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one (CID 42791971) is 1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one.
What is the SMILES notation for 1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one?
The canonical SMILES for 1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one is CCCCCCCCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3ccccc3F)c2C)CC1.
What is the InChIKey of 1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one?
The InChIKey is NNZNRCGZWDZTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O3/c1-4-5-6-7-8-9-10-15-32(38)35-20-22-36(23-21-35)33(39)28-24-31(26-16-18-27(40-3)19-17-26)37(25(28)2)30-14-12-11-13-29(30)34/h11-14,16-19,24H,4-10,15,20-23H2,1-3H3.
What are the key properties of 1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one?
1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one has a molecular weight of 547.72 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one is sourced from PubChem (CID 42791971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).