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

C19H22FN3O2 — CID 2430108

IUPAC1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc(F)cc3)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)16-6-4-15(20)5-7-16/h4-7,21H,8-11H2,1-3H3
InChIKeyHAQOLTBEHWPOQH-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.94
Rot. Bonds3

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

1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 2430108) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID2430108
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc(F)cc3)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)16-6-4-15(20)5-7-16/h4-7,21H,8-11H2,1-3H3
InChIKeyHAQOLTBEHWPOQH-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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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 2430108) is 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is HAQOLTBEHWPOQH-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)16-6-4-15(20)5-7-16/h4-7,21H,8-11H2,1-3H3.
What are the key properties of 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[4-(4-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-(4-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 2430108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).