3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid

C29H32FN3O6 — CID 174535212

IUPAC3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(C(=O)O)cc3NC(=O)c3ccccc3F)CC2)c(OC)c1OC
InChIInChI=1S/C29H32FN3O6/c1-37-25-11-10-21(26(38-2)27(25)39-3)18-33-14-12-32(13-15-33)17-20-9-8-19(29(35)36)16-24(20)31-28(34)22-6-4-5-7-23(22)30/h4-11,16H,12-15,17-18H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyNOTWAUQMDNIBFN-UHFFFAOYSA-N
MW537.59 g/mol
LogP4.12
Rot. Bonds10

About 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid

3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 174535212) has the molecular formula C29H32FN3O6 and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID174535212
Molecular FormulaC29H32FN3O6
Molecular Weight537.59 g/mol
Exact Mass537.23
IUPAC Name3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(C(=O)O)cc3NC(=O)c3ccccc3F)CC2)c(OC)c1OC
InChIInChI=1S/C29H32FN3O6/c1-37-25-11-10-21(26(38-2)27(25)39-3)18-33-14-12-32(13-15-33)17-20-9-8-19(29(35)36)16-24(20)31-28(34)22-6-4-5-7-23(22)30/h4-11,16H,12-15,17-18H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyNOTWAUQMDNIBFN-UHFFFAOYSA-N
XLogP4.12
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
CID 54580484
4-methoxy-3-(naphthalene-1-carbonylamino)benzoic acid
CID 28668454
oxalic acid;(4-phenylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366111
2-[(2-fluorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 707198
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide
CID 42857566
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839
2-chloro-N-[2-oxo-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 31606677

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid (CID 174535212) is 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid is COc1ccc(CN2CCN(Cc3ccc(C(=O)O)cc3NC(=O)c3ccccc3F)CC2)c(OC)c1OC.
What is the InChIKey of 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is NOTWAUQMDNIBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O6/c1-37-25-11-10-21(26(38-2)27(25)39-3)18-33-14-12-32(13-15-33)17-20-9-8-19(29(35)36)16-24(20)31-28(34)22-6-4-5-7-23(22)30/h4-11,16H,12-15,17-18H2,1-3H3,(H,31,34)(H,35,36).
What are the key properties of 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid?
3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 537.59 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 174535212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).