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

C29H27ClFN3O2 — CID 42665937

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)c(C)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H27ClFN3O2/c1-20-25(29(35)33-16-14-32(15-17-33)27-9-4-3-8-26(27)30)19-28(21-6-5-7-24(18-21)36-2)34(20)23-12-10-22(31)11-13-23/h3-13,18-19H,14-17H2,1-2H3
InChIKeyHTKWAUMTXHCUPC-UHFFFAOYSA-N
MW504.01 g/mol
LogP6.22
Rot. Bonds5

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

[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone (PubChem CID 42665937) has the molecular formula C29H27ClFN3O2 and a molecular weight of 504.01 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
PubChem CID42665937
Molecular FormulaC29H27ClFN3O2
Molecular Weight504.01 g/mol
Exact Mass503.18
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)c(C)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H27ClFN3O2/c1-20-25(29(35)33-16-14-32(15-17-33)27-9-4-3-8-26(27)30)19-28(21-6-5-7-24(18-21)36-2)34(20)23-12-10-22(31)11-13-23/h3-13,18-19H,14-17H2,1-2H3
InChIKeyHTKWAUMTXHCUPC-UHFFFAOYSA-N
XLogP6.22
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 56.22
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-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666307
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
2-chloro-1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 42789075
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91569601
N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5129909
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 7231060
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42785655
[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42788981
4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 42789144
[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
CID 42789172
(3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 46127616

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone (CID 42665937) is [4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)c(C)n2-c2ccc(F)cc2)c1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The InChIKey is HTKWAUMTXHCUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O2/c1-20-25(29(35)33-16-14-32(15-17-33)27-9-4-3-8-26(27)30)19-28(21-6-5-7-24(18-21)36-2)34(20)23-12-10-22(31)11-13-23/h3-13,18-19H,14-17H2,1-2H3.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone has a molecular weight of 504.01 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone is sourced from PubChem (CID 42665937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).