4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C28H25F5N4O6 — CID 146053827

IUPAC4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24F2N4O4.C2HF3O2/c27-19-4-1-17(2-5-19)25(34)30-22-15-18(26(35)36)3-10-23(22)32-13-11-31(12-14-32)16-24(33)29-21-8-6-20(28)7-9-21;3-2(4,5)1(6)7/h1-10,15H,11-14,16H2,(H,29,33)(H,30,34)(H,35,36);(H,6,7)
InChIKeyDGBNMLNZGYBVRD-UHFFFAOYSA-N
MW608.52 g/mol
LogP4.31
Rot. Bonds7

About 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146053827) has the molecular formula C28H25F5N4O6 and a molecular weight of 608.52 g/mol. Its IUPAC name is 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146053827
Molecular FormulaC28H25F5N4O6
Molecular Weight608.52 g/mol
Exact Mass608.17
IUPAC Name4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24F2N4O4.C2HF3O2/c27-19-4-1-17(2-5-19)25(34)30-22-15-18(26(35)36)3-10-23(22)32-13-11-31(12-14-32)16-24(33)29-21-8-6-20(28)7-9-21;3-2(4,5)1(6)7/h1-10,15H,11-14,16H2,(H,29,33)(H,30,34)(H,35,36);(H,6,7)
InChIKeyDGBNMLNZGYBVRD-UHFFFAOYSA-N
XLogP4.31
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.52
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146071239
3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285274
3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053815
3-[(4-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052897
3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054188
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
4-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092338
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 46285353
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4081738
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092377
4-fluoro-N-(5-fluoro-2-morpholin-4-ylphenyl)benzamide
CID 113092686
N-(4-acetylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 1142120

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146053827) is 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DGBNMLNZGYBVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O4.C2HF3O2/c27-19-4-1-17(2-5-19)25(34)30-22-15-18(26(35)36)3-10-23(22)32-13-11-31(12-14-32)16-24(33)29-21-8-6-20(28)7-9-21;3-2(4,5)1(6)7/h1-10,15H,11-14,16H2,(H,29,33)(H,30,34)(H,35,36);(H,6,7).
What are the key properties of 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 608.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146053827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).