4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid

C18H18F3N3O3 — CID 174375758

IUPAC4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccc[nH]3)CC2)c(CC(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)11-13-10-12(17(26)27)3-4-15(13)23-6-8-24(9-7-23)16(25)14-2-1-5-22-14/h1-5,10,22H,6-9,11H2,(H,26,27)
InChIKeyZEIUQSPNGRJURF-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.78
Rot. Bonds4

About 4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid

4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid (PubChem CID 174375758) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
PubChem CID174375758
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccc[nH]3)CC2)c(CC(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)11-13-10-12(17(26)27)3-4-15(13)23-6-8-24(9-7-23)16(25)14-2-1-5-22-14/h1-5,10,22H,6-9,11H2,(H,26,27)
InChIKeyZEIUQSPNGRJURF-UHFFFAOYSA-N
XLogP2.78
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid?
The IUPAC name of 4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid (CID 174375758) is 4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid.
What is the SMILES notation for 4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid?
The canonical SMILES for 4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid is O=C(O)c1ccc(N2CCN(C(=O)c3ccc[nH]3)CC2)c(CC(F)(F)F)c1.
What is the InChIKey of 4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid?
The InChIKey is ZEIUQSPNGRJURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)11-13-10-12(17(26)27)3-4-15(13)23-6-8-24(9-7-23)16(25)14-2-1-5-22-14/h1-5,10,22H,6-9,11H2,(H,26,27).
What are the key properties of 4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid?
4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid has a molecular weight of 381.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid is sourced from PubChem (CID 174375758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).