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

C22H21ClFN3O — CID 22518234

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone
SMILESCc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H21ClFN3O/c1-15-20(14-21(25-15)16-5-7-18(24)8-6-16)22(28)27-11-9-26(10-12-27)19-4-2-3-17(23)13-19/h2-8,13-14,25H,9-12H2,1H3
InChIKeyVUDCRIRVGLIINY-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.75
Rot. Bonds3

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

[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone (PubChem CID 22518234) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone
PubChem CID22518234
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone
SMILESCc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H21ClFN3O/c1-15-20(14-21(25-15)16-5-7-18(24)8-6-16)22(28)27-11-9-26(10-12-27)19-4-2-3-17(23)13-19/h2-8,13-14,25H,9-12H2,1H3
InChIKeyVUDCRIRVGLIINY-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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Related Compounds

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(6-Chloro-1H-indol-3-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone
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3-(2-chlorophenyl)-2-[(E)-2-[6-(ethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
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(Z)-2-(5-Chloro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-5-(2-diethylamino-ethyl)-3-methyl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one
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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone (CID 22518234) is [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone is Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone?
The InChIKey is VUDCRIRVGLIINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c1-15-20(14-21(25-15)16-5-7-18(24)8-6-16)22(28)27-11-9-26(10-12-27)19-4-2-3-17(23)13-19/h2-8,13-14,25H,9-12H2,1H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone?
[4-(3-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-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 22518234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).