[4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone

C22H21ClFN3O — CID 22518220

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone
SMILESCc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClFN3O/c1-15-20(14-21(25-15)16-2-6-18(24)7-3-16)22(28)27-12-10-26(11-13-27)19-8-4-17(23)5-9-19/h2-9,14,25H,10-13H2,1H3
InChIKeyOLIHRMIPWOTTDH-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.75
Rot. Bonds3

About [4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone (PubChem CID 22518220) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone
PubChem CID22518220
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone
SMILESCc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClFN3O/c1-15-20(14-21(25-15)16-2-6-18(24)7-3-16)22(28)27-12-10-26(11-13-27)19-8-4-17(23)5-9-19/h2-9,14,25H,10-13H2,1H3
InChIKeyOLIHRMIPWOTTDH-UHFFFAOYSA-N
XLogP4.75
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone (CID 22518220) is [4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone is Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone?
The InChIKey is OLIHRMIPWOTTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c1-15-20(14-21(25-15)16-2-6-18(24)7-3-16)22(28)27-12-10-26(11-13-27)19-8-4-17(23)5-9-19/h2-9,14,25H,10-13H2,1H3.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone has a molecular weight of 397.88 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 22518220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).