(2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

C28H28FN3O4 — CID 87522034

IUPAC(2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2cc(-c3cccc(CNC(=O)c4cccc(C=O)c4)c3)ccc2F)CCN1C(=O)O
InChIInChI=1S/C28H28FN3O4/c1-19-16-31(10-11-32(19)28(35)36)17-25-14-23(8-9-26(25)29)22-6-2-4-20(12-22)15-30-27(34)24-7-3-5-21(13-24)18-33/h2-9,12-14,18-19H,10-11,15-17H2,1H3,(H,30,34)(H,35,36)/t19-/m0/s1
InChIKeyIVKUDCPOWXJYRC-IBGZPJMESA-N
MW489.55 g/mol
LogP4.42
Rot. Bonds7

About (2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 87522034) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is (2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID87522034
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name(2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2cc(-c3cccc(CNC(=O)c4cccc(C=O)c4)c3)ccc2F)CCN1C(=O)O
InChIInChI=1S/C28H28FN3O4/c1-19-16-31(10-11-32(19)28(35)36)17-25-14-23(8-9-26(25)29)22-6-2-4-20(12-22)15-30-27(34)24-7-3-5-21(13-24)18-33/h2-9,12-14,18-19H,10-11,15-17H2,1H3,(H,30,34)(H,35,36)/t19-/m0/s1
InChIKeyIVKUDCPOWXJYRC-IBGZPJMESA-N
XLogP4.42
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 68892390
N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide
CID 11649025
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide
CID 11672482
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]benzamide;pentakis(2,2,2-trifluoroacetic acid)
CID 11700949
3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 11693689
2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
CID 68892701
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11341940
[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)
CID 11513235
N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11341939
methyl 2-[2-fluoro-5-(3-formylphenyl)phenyl]acetate
CID 176548334
3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 11643783

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 87522034) is (2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(Cc2cc(-c3cccc(CNC(=O)c4cccc(C=O)c4)c3)ccc2F)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is IVKUDCPOWXJYRC-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-19-16-31(10-11-32(19)28(35)36)17-25-14-23(8-9-26(25)29)22-6-2-4-20(12-22)15-30-27(34)24-7-3-5-21(13-24)18-33/h2-9,12-14,18-19H,10-11,15-17H2,1H3,(H,30,34)(H,35,36)/t19-/m0/s1.
What are the key properties of (2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 489.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-fluoro-5-[3-[[(3-formylbenzoyl)amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 87522034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).