[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C30H29ClFN3O2 — CID 46126575

IUPAC[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)c2C)CC1
InChIInChI=1S/C30H29ClFN3O2/c1-3-37-29-7-5-4-6-27(29)33-16-18-34(19-17-33)30(36)26-20-28(22-8-10-23(31)11-9-22)35(21(26)2)25-14-12-24(32)13-15-25/h4-15,20H,3,16-19H2,1-2H3
InChIKeyLFYRZUWGMYCBAD-UHFFFAOYSA-N
MW518.03 g/mol
LogP6.61
Rot. Bonds6

About [5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 46126575) has the molecular formula C30H29ClFN3O2 and a molecular weight of 518.03 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID46126575
Molecular FormulaC30H29ClFN3O2
Molecular Weight518.03 g/mol
Exact Mass517.19
IUPAC Name[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)c2C)CC1
InChIInChI=1S/C30H29ClFN3O2/c1-3-37-29-7-5-4-6-27(29)33-16-18-34(19-17-33)30(36)26-20-28(22-8-10-23(31)11-9-22)35(21(26)2)25-14-12-24(32)13-15-25/h4-15,20H,3,16-19H2,1-2H3
InChIKeyLFYRZUWGMYCBAD-UHFFFAOYSA-N
XLogP6.61
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)-2-Methyl-5,6-Dihydro-7h-Pyrrolo[3,4-B]pyridin-7-One
CID 15950383
N-{(3r)-1-[(4-Chlorophenyl)methyl]pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4-Carboxamide
CID 129318961
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 15950459
N-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 49863743
5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 72204598
5-(5-Chloro-2-methyl-phenyl)-6-(4-chloro-phenyl)-3-fluoro-1-isopropyl-2-(2-methoxy-phenyl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
CID 72205539
(5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)(4-(2-methoxyphenyl)piperazin-1-yl)methanone
CID 54584865
[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]-[4-(2-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]methanone
CID 71511182
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N,N-diethylpyridine-2-carboxamide
CID 71519480
4-chloro-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-pyrrolo[3,4-c]quinolin-1-one
CID 72198558
4-chloro-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3H-pyrrolo[3,4-c]quinolin-1-one
CID 72198756
6-(4-Chloro-phenyl)-1-isopropyl-2-(2-methoxy-phenyl)-5-(tetrahydro-pyran-4-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
CID 72205159

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 46126575) is [5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)c2C)CC1.
What is the InChIKey of [5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is LFYRZUWGMYCBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3O2/c1-3-37-29-7-5-4-6-27(29)33-16-18-34(19-17-33)30(36)26-20-28(22-8-10-23(31)11-9-22)35(21(26)2)25-14-12-24(32)13-15-25/h4-15,20H,3,16-19H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 518.03 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46126575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).