(3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone

C30H27Cl2N3O3 — CID 42666443

IUPAC(3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(C)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C30H27Cl2N3O3/c1-20-25(30(37)34-16-14-33(15-17-34)29(36)22-6-5-7-23(31)18-22)19-28(21-10-12-24(38-2)13-11-21)35(20)27-9-4-3-8-26(27)32/h3-13,18-19H,14-17H2,1-2H3
InChIKeyRUKXPWKUUYLTIN-UHFFFAOYSA-N
MW548.47 g/mol
LogP6.37
Rot. Bonds5

About (3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone

(3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 42666443) has the molecular formula C30H27Cl2N3O3 and a molecular weight of 548.47 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID42666443
Molecular FormulaC30H27Cl2N3O3
Molecular Weight548.47 g/mol
Exact Mass547.14
IUPAC Name(3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(C)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C30H27Cl2N3O3/c1-20-25(30(37)34-16-14-33(15-17-34)29(36)22-6-5-7-23(31)18-22)19-28(21-10-12-24(38-2)13-11-21)35(20)27-9-4-3-8-26(27)32/h3-13,18-19H,14-17H2,1-2H3
InChIKeyRUKXPWKUUYLTIN-UHFFFAOYSA-N
XLogP6.37
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.47
LogP ≤ 56.37
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

[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 7231060
(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
[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42788981
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91569601
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3891459
(3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666445
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 42665729
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
[5-(4-chlorophenyl)-1-(2-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 7213262

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone (CID 42666443) is (3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(C)n2-c2ccccc2Cl)cc1.
What is the InChIKey of (3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is RUKXPWKUUYLTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O3/c1-20-25(30(37)34-16-14-33(15-17-34)29(36)22-6-5-7-23(31)18-22)19-28(21-10-12-24(38-2)13-11-21)35(20)27-9-4-3-8-26(27)32/h3-13,18-19H,14-17H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 548.47 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42666443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).