1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone

C16H14F3N3O2 — CID 110803209

IUPAC1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1cc[nH]c1)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H14F3N3O2/c17-12-2-1-11(13(18)14(12)19)16(24)22-7-5-21(6-8-22)15(23)10-3-4-20-9-10/h1-4,9,20H,5-8H2
InChIKeyWRCBZPOGVUHBFN-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.03
Rot. Bonds2

About 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone

1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone (PubChem CID 110803209) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone
PubChem CID110803209
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1cc[nH]c1)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H14F3N3O2/c17-12-2-1-11(13(18)14(12)19)16(24)22-7-5-21(6-8-22)15(23)10-3-4-20-9-10/h1-4,9,20H,5-8H2
InChIKeyWRCBZPOGVUHBFN-UHFFFAOYSA-N
XLogP2.03
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808668
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110809208
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
2,3,4-trifluoro-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94915286
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113073702
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815479
1H-pyrrol-3-yl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815480
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
[4-(4-methoxy-2,3-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815443
[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815355
(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108547486

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone (CID 110803209) is 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone is O=C(c1cc[nH]c1)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone?
The InChIKey is WRCBZPOGVUHBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c17-12-2-1-11(13(18)14(12)19)16(24)22-7-5-21(6-8-22)15(23)10-3-4-20-9-10/h1-4,9,20H,5-8H2.
What are the key properties of 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone?
1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone has a molecular weight of 337.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110803209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).