1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C19H21F2N3O2 — CID 110815207

IUPAC1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c(C)[nH]1
InChIInChI=1S/C19H21F2N3O2/c1-12-9-15(13(2)22-12)11-18(25)23-5-7-24(8-6-23)19(26)14-3-4-16(20)17(21)10-14/h3-4,9-10,22H,5-8,11H2,1-2H3
InChIKeyPGSMFQWWXDBKHB-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.44
Rot. Bonds3

About 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 110815207) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID110815207
Molecular FormulaC19H21F2N3O2
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC Name1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c(C)[nH]1
InChIInChI=1S/C19H21F2N3O2/c1-12-9-15(13(2)22-12)11-18(25)23-5-7-24(8-6-23)19(26)14-3-4-16(20)17(21)10-14/h3-4,9-10,22H,5-8,11H2,1-2H3
InChIKeyPGSMFQWWXDBKHB-UHFFFAOYSA-N
XLogP2.44
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816510
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 110815172
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 110798963
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816560
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110809731
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110814890
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 110368119
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-morpholin-4-ylethanone
CID 110773449
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110814922
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 110815207) is 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(CC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c(C)[nH]1.
What is the InChIKey of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is PGSMFQWWXDBKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c1-12-9-15(13(2)22-12)11-18(25)23-5-7-24(8-6-23)19(26)14-3-4-16(20)17(21)10-14/h3-4,9-10,22H,5-8,11H2,1-2H3.
What are the key properties of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 361.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110815207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).