4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid

C25H29F3N4O6 — CID 146071239

IUPAC4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1N1CCN(CC(=O)Nc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O4.C2HF3O2/c1-3-21(28)25-19-14-17(23(30)31)6-9-20(19)27-12-10-26(11-13-27)15-22(29)24-18-7-4-16(2)5-8-18;3-2(4,5)1(6)7/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,29)(H,25,28)(H,30,31);(H,6,7)
InChIKeyIXDQYKJCWLEFIB-UHFFFAOYSA-N
MW538.52 g/mol
LogP3.44
Rot. Bonds7

About 4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid

4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146071239) has the molecular formula C25H29F3N4O6 and a molecular weight of 538.52 g/mol. Its IUPAC name is 4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146071239
Molecular FormulaC25H29F3N4O6
Molecular Weight538.52 g/mol
Exact Mass538.20
IUPAC Name4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1N1CCN(CC(=O)Nc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O4.C2HF3O2/c1-3-21(28)25-19-14-17(23(30)31)6-9-20(19)27-12-10-26(11-13-27)15-22(29)24-18-7-4-16(2)5-8-18;3-2(4,5)1(6)7/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,29)(H,25,28)(H,30,31);(H,6,7)
InChIKeyIXDQYKJCWLEFIB-UHFFFAOYSA-N
XLogP3.44
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053827
4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054200
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
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-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46700238
3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 20930248
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
CID 146054218
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 8591262
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-methylpiperazin-1-yl)benzoic acid
CID 46285212
4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
CID 83281371

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146071239) is 4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCC(=O)Nc1cc(C(=O)O)ccc1N1CCN(CC(=O)Nc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IXDQYKJCWLEFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4.C2HF3O2/c1-3-21(28)25-19-14-17(23(30)31)6-9-20(19)27-12-10-26(11-13-27)15-22(29)24-18-7-4-16(2)5-8-18;3-2(4,5)1(6)7/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,29)(H,25,28)(H,30,31);(H,6,7).
What are the key properties of 4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?
4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 538.52 g/mol, XLogP of 3.44, 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-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).