2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C23H22F4N4O5 — CID 146061013

IUPAC2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESN#CCCN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21FN4O3.C2HF3O2/c22-18-5-2-1-4-16(18)20(27)24-15-6-7-19(17(14-15)21(28)29)26-12-10-25(11-13-26)9-3-8-23;3-2(4,5)1(6)7/h1-2,4-7,14H,3,9-13H2,(H,24,27)(H,28,29);(H,6,7)
InChIKeySBILCCIJYXEECS-UHFFFAOYSA-N
MW510.44 g/mol
LogP3.45
Rot. Bonds6

About 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146061013) has the molecular formula C23H22F4N4O5 and a molecular weight of 510.44 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146061013
Molecular FormulaC23H22F4N4O5
Molecular Weight510.44 g/mol
Exact Mass510.15
IUPAC Name2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESN#CCCN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21FN4O3.C2HF3O2/c22-18-5-2-1-4-16(18)20(27)24-15-6-7-19(17(14-15)21(28)29)26-12-10-25(11-13-26)9-3-8-23;3-2(4,5)1(6)7/h1-2,4-7,14H,3,9-13H2,(H,24,27)(H,28,29);(H,6,7)
InChIKeySBILCCIJYXEECS-UHFFFAOYSA-N
XLogP3.45
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146061013) is 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is N#CCCN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SBILCCIJYXEECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3.C2HF3O2/c22-18-5-2-1-4-16(18)20(27)24-15-6-7-19(17(14-15)21(28)29)26-12-10-25(11-13-26)9-3-8-23;3-2(4,5)1(6)7/h1-2,4-7,14H,3,9-13H2,(H,24,27)(H,28,29);(H,6,7).
What are the key properties of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 510.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).