N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide

C32H33FN4O3 — CID 42789141

IUPACN-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4cccc(OC)c4)n(-c4ccccc4F)c3C)CC2)cc1
InChIInChI=1S/C32H33FN4O3/c1-4-23-12-14-25(15-13-23)34-32(39)36-18-16-35(17-19-36)31(38)27-21-30(24-8-7-9-26(20-24)40-3)37(22(27)2)29-11-6-5-10-28(29)33/h5-15,20-21H,4,16-19H2,1-3H3,(H,34,39)
InChIKeyDZMMKLWXWGBJSY-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.15
Rot. Bonds6

About N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide

N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (PubChem CID 42789141) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
PubChem CID42789141
Molecular FormulaC32H33FN4O3
Molecular Weight540.64 g/mol
Exact Mass540.25
IUPAC NameN-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4cccc(OC)c4)n(-c4ccccc4F)c3C)CC2)cc1
InChIInChI=1S/C32H33FN4O3/c1-4-23-12-14-25(15-13-23)34-32(39)36-18-16-35(17-19-36)31(38)27-21-30(24-8-7-9-26(20-24)40-3)37(22(27)2)29-11-6-5-10-28(29)33/h5-15,20-21H,4,16-19H2,1-3H3,(H,34,39)
InChIKeyDZMMKLWXWGBJSY-UHFFFAOYSA-N
XLogP6.15
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789139
4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 42789144
N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5129909
4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42789154
N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3987229
N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
2-chloro-1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 42789075
ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate
CID 3907258
(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666307
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3918874
N-(4-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791680
N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3303047

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (CID 42789141) is N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is CCc1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4cccc(OC)c4)n(-c4ccccc4F)c3C)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is DZMMKLWXWGBJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-4-23-12-14-25(15-13-23)34-32(39)36-18-16-35(17-19-36)31(38)27-21-30(24-8-7-9-26(20-24)40-3)37(22(27)2)29-11-6-5-10-28(29)33/h5-15,20-21H,4,16-19H2,1-3H3,(H,34,39).
What are the key properties of N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 42789141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).