1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C19H22FN3O2 — CID 17414454

IUPAC1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C19H22FN3O2/c1-12-17(14(3)24)13(2)21-18(12)19(25)23-10-8-22(9-11-23)16-7-5-4-6-15(16)20/h4-7,21H,8-11H2,1-3H3
InChIKeyOBSSKGDKHJTOLT-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.94
Rot. Bonds3

About 1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 17414454) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID17414454
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C19H22FN3O2/c1-12-17(14(3)24)13(2)21-18(12)19(25)23-10-8-22(9-11-23)16-7-5-4-6-15(16)20/h4-7,21H,8-11H2,1-3H3
InChIKeyOBSSKGDKHJTOLT-UHFFFAOYSA-N
XLogP2.94
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 4800505
1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 7452668
1-[2,4-dimethyl-5-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 47067621
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
1-[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17396714
1-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 42906984
1-[2,4-dimethyl-5-(4-phenoxypiperidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 47071181
ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 30773676
propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27665309
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 55558489
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 17414454) is 1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1C.
What is the InChIKey of 1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is OBSSKGDKHJTOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-12-17(14(3)24)13(2)21-18(12)19(25)23-10-8-22(9-11-23)16-7-5-4-6-15(16)20/h4-7,21H,8-11H2,1-3H3.
What are the key properties of 1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 343.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 17414454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).