4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C21H22F4N4O5 — CID 154771495

IUPAC4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(N2CCN(CCNC(=O)c3ccccc3F)CC2)ccn1
InChIInChI=1S/C19H21FN4O3.C2HF3O2/c20-16-4-2-1-3-15(16)18(25)22-7-8-23-9-11-24(12-10-23)14-5-6-21-17(13-14)19(26)27;3-2(4,5)1(6)7/h1-6,13H,7-12H2,(H,22,25)(H,26,27);(H,6,7)
InChIKeyBGNQSPYEANXAQQ-UHFFFAOYSA-N
MW486.42 g/mol
LogP2.10
Rot. Bonds6

About 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154771495) has the molecular formula C21H22F4N4O5 and a molecular weight of 486.42 g/mol. Its IUPAC name is 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154771495
Molecular FormulaC21H22F4N4O5
Molecular Weight486.42 g/mol
Exact Mass486.15
IUPAC Name4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(N2CCN(CCNC(=O)c3ccccc3F)CC2)ccn1
InChIInChI=1S/C19H21FN4O3.C2HF3O2/c20-16-4-2-1-3-15(16)18(25)22-7-8-23-9-11-24(12-10-23)14-5-6-21-17(13-14)19(26)27;3-2(4,5)1(6)7/h1-6,13H,7-12H2,(H,22,25)(H,26,27);(H,6,7)
InChIKeyBGNQSPYEANXAQQ-UHFFFAOYSA-N
XLogP2.10
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-2-fluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38756062
2-fluoro-N-[2-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]ethyl]benzamide
CID 133372539
N-[2-[4-(2-amino-2-methylpropyl)piperazin-1-yl]ethyl]-2-fluorobenzamide
CID 120848299
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
2-fluoro-N-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3455522
2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 166401604
N-[2-[4-[2-(dimethylamino)pyridine-4-carbonyl]piperazin-1-yl]ethyl]-2-fluorobenzamide
CID 75462777
5-methyl-N-[2-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 142280113
N-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]-2-fluorobenzamide
CID 133293554
2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide
CID 133293544
2-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 119947503
2-fluoro-N-[2-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzamide
CID 111488179

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 154771495) is 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(N2CCN(CCNC(=O)c3ccccc3F)CC2)ccn1.
What is the InChIKey of 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BGNQSPYEANXAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3.C2HF3O2/c20-16-4-2-1-3-15(16)18(25)22-7-8-23-9-11-24(12-10-23)14-5-6-21-17(13-14)19(26)27;3-2(4,5)1(6)7/h1-6,13H,7-12H2,(H,22,25)(H,26,27);(H,6,7).
What are the key properties of 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 486.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154771495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).