4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C27H25F4N3O5 — CID 146053855

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3F)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN3O3.C2HF3O2/c1-17-5-4-6-18(15-17)24(30)27-21-16-19(25(31)32)9-10-23(21)29-13-11-28(12-14-29)22-8-3-2-7-20(22)26;3-2(4,5)1(6)7/h2-10,15-16H,11-14H2,1H3,(H,27,30)(H,31,32);(H,6,7)
InChIKeyQOKRHHLRKFMBMC-UHFFFAOYSA-N
MW547.51 g/mol
LogP5.04
Rot. Bonds5

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146053855) has the molecular formula C27H25F4N3O5 and a molecular weight of 547.51 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146053855
Molecular FormulaC27H25F4N3O5
Molecular Weight547.51 g/mol
Exact Mass547.17
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3F)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN3O3.C2HF3O2/c1-17-5-4-6-18(15-17)24(30)27-21-16-19(25(31)32)9-10-23(21)29-13-11-28(12-14-29)22-8-3-2-7-20(22)26;3-2(4,5)1(6)7/h2-10,15-16H,11-14H2,1H3,(H,27,30)(H,31,32);(H,6,7)
InChIKeyQOKRHHLRKFMBMC-UHFFFAOYSA-N
XLogP5.04
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053893
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 95064015
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 46285303
3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146053623
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46291947
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053611
3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1313458
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate
CID 7341186
5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146060806
N-(5-amino-2-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91675430

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146053855) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3F)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QOKRHHLRKFMBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3.C2HF3O2/c1-17-5-4-6-18(15-17)24(30)27-21-16-19(25(31)32)9-10-23(21)29-13-11-28(12-14-29)22-8-3-2-7-20(22)26;3-2(4,5)1(6)7/h2-10,15-16H,11-14H2,1H3,(H,27,30)(H,31,32);(H,6,7).
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 547.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146053855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).