2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid

C31H26FN3O3 — CID 53491944

IUPAC2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESN#Cc1ccc(CN(Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H26FN3O3/c32-27-14-16-28(17-15-27)35(20-24-8-6-23(19-33)7-9-24)21-25-10-12-26(13-11-25)30(36)34-29(31(37)38)18-22-4-2-1-3-5-22/h1-17,29H,18,20-21H2,(H,34,36)(H,37,38)
InChIKeyDJRIVNKCXNHYSF-UHFFFAOYSA-N
MW507.57 g/mol
LogP5.33
Rot. Bonds10

About 2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 53491944) has the molecular formula C31H26FN3O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID53491944
Molecular FormulaC31H26FN3O3
Molecular Weight507.57 g/mol
Exact Mass507.20
IUPAC Name2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESN#Cc1ccc(CN(Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H26FN3O3/c32-27-14-16-28(17-15-27)35(20-24-8-6-23(19-33)7-9-24)21-25-10-12-26(13-11-25)30(36)34-29(31(37)38)18-22-4-2-1-3-5-22/h1-17,29H,18,20-21H2,(H,34,36)(H,37,38)
InChIKeyDJRIVNKCXNHYSF-UHFFFAOYSA-N
XLogP5.33
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 53492221
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 177498272
4-cyano-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 101492596
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[1-(4-cyanophenyl)-2-phenylethyl]benzamide
CID 164679164
(2S)-2-[2-(4-fluorobenzoyl)hydrazinyl]-3-phenylpropanoic acid
CID 171561206
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 53491944) is 2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid is N#Cc1ccc(CN(Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is DJRIVNKCXNHYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O3/c32-27-14-16-28(17-15-27)35(20-24-8-6-23(19-33)7-9-24)21-25-10-12-26(13-11-25)30(36)34-29(31(37)38)18-22-4-2-1-3-5-22/h1-17,29H,18,20-21H2,(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 507.57 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 53491944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).