2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid

C35H31FN2O4 — CID 53492221

IUPAC2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid
SMILESCOc1ccc(CN(Cc2ccc(C(=O)NC(Cc3cccc4ccccc34)C(=O)O)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C35H31FN2O4/c1-42-31-19-11-25(12-20-31)23-38(30-17-15-29(36)16-18-30)22-24-9-13-27(14-10-24)34(39)37-33(35(40)41)21-28-7-4-6-26-5-2-3-8-32(26)28/h2-20,33H,21-23H2,1H3,(H,37,39)(H,40,41)
InChIKeyKPAKTOLRZZTASG-UHFFFAOYSA-N
MW562.64 g/mol
LogP6.62
Rot. Bonds11

About 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid

2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid (PubChem CID 53492221) has the molecular formula C35H31FN2O4 and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid
PubChem CID53492221
Molecular FormulaC35H31FN2O4
Molecular Weight562.64 g/mol
Exact Mass562.23
IUPAC Name2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid
SMILESCOc1ccc(CN(Cc2ccc(C(=O)NC(Cc3cccc4ccccc34)C(=O)O)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C35H31FN2O4/c1-42-31-19-11-25(12-20-31)23-38(30-17-15-29(36)16-18-30)22-24-9-13-27(14-10-24)34(39)37-33(35(40)41)21-28-7-4-6-26-5-2-3-8-32(26)28/h2-20,33H,21-23H2,1H3,(H,37,39)(H,40,41)
InChIKeyKPAKTOLRZZTASG-UHFFFAOYSA-N
XLogP6.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid with MolForge

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Related Compounds

2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 53491944
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
4-fluoro-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]benzamide
CID 26339767
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
N-benzyl-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 3724237
N-[4-[benzyl(ethyl)amino]phenyl]-4-methoxybenzamide
CID 112982849
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 2650026
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid (CID 53492221) is 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid is COc1ccc(CN(Cc2ccc(C(=O)NC(Cc3cccc4ccccc34)C(=O)O)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is KPAKTOLRZZTASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O4/c1-42-31-19-11-25(12-20-31)23-38(30-17-15-29(36)16-18-30)22-24-9-13-27(14-10-24)34(39)37-33(35(40)41)21-28-7-4-6-26-5-2-3-8-32(26)28/h2-20,33H,21-23H2,1H3,(H,37,39)(H,40,41).
What are the key properties of 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid?
2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 562.64 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 53492221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).