2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C28H25F4N3O7 — CID 146060752

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C(=O)O)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24FN3O5.C2HF3O2/c27-19-4-2-18(3-5-19)25(31)28-20-6-7-22(21(14-20)26(32)33)30-11-9-29(10-12-30)15-17-1-8-23-24(13-17)35-16-34-23;3-2(4,5)1(6)7/h1-8,13-14H,9-12,15-16H2,(H,28,31)(H,32,33);(H,6,7)
InChIKeyDWKHXVDEYPOVEH-UHFFFAOYSA-N
MW591.51 g/mol
LogP4.46
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060752) has the molecular formula C28H25F4N3O7 and a molecular weight of 591.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060752
Molecular FormulaC28H25F4N3O7
Molecular Weight591.51 g/mol
Exact Mass591.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C(=O)O)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24FN3O5.C2HF3O2/c27-19-4-2-18(3-5-19)25(31)28-20-6-7-22(21(14-20)26(32)33)30-11-9-29(10-12-30)15-17-1-8-23-24(13-17)35-16-34-23;3-2(4,5)1(6)7/h1-8,13-14H,9-12,15-16H2,(H,28,31)(H,32,33);(H,6,7)
InChIKeyDWKHXVDEYPOVEH-UHFFFAOYSA-N
XLogP4.46
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061009
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060597
N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide
CID 44527529
5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061015
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481314
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42767021
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053827
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060752) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C(=O)O)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DWKHXVDEYPOVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5.C2HF3O2/c27-19-4-2-18(3-5-19)25(31)28-20-6-7-22(21(14-20)26(32)33)30-11-9-29(10-12-30)15-17-1-8-23-24(13-17)35-16-34-23;3-2(4,5)1(6)7/h1-8,13-14H,9-12,15-16H2,(H,28,31)(H,32,33);(H,6,7).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 591.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).