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

C19H22FN3O2 — CID 84588370

IUPAC1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1cc(C)c(C(=O)N2CCN(C(=O)Cc3cccc(F)c3)CC2)[nH]1
InChIInChI=1S/C19H22FN3O2/c1-13-10-14(2)21-18(13)19(25)23-8-6-22(7-9-23)17(24)12-15-4-3-5-16(20)11-15/h3-5,10-11,21H,6-9,12H2,1-2H3
InChIKeyBSIIYVDJDIJTTN-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.30
Rot. Bonds3

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

1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 84588370) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID84588370
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1cc(C)c(C(=O)N2CCN(C(=O)Cc3cccc(F)c3)CC2)[nH]1
InChIInChI=1S/C19H22FN3O2/c1-13-10-14(2)21-18(13)19(25)23-8-6-22(7-9-23)17(24)12-15-4-3-5-16(20)11-15/h3-5,10-11,21H,6-9,12H2,1-2H3
InChIKeyBSIIYVDJDIJTTN-UHFFFAOYSA-N
XLogP2.30
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone (CID 84588370) is 1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone is Cc1cc(C)c(C(=O)N2CCN(C(=O)Cc3cccc(F)c3)CC2)[nH]1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is BSIIYVDJDIJTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-13-10-14(2)21-18(13)19(25)23-8-6-22(7-9-23)17(24)12-15-4-3-5-16(20)11-15/h3-5,10-11,21H,6-9,12H2,1-2H3.
What are the key properties of 1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 343.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 84588370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).