2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid

C19H18F2N4O3 — CID 167889824

IUPAC2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCn1nnc(C(=O)NCC(Cc2cccc3ccccc23)C(=O)O)c1C(F)F
InChIInChI=1S/C19H18F2N4O3/c1-25-16(17(20)21)15(23-24-25)18(26)22-10-13(19(27)28)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-8,13,17H,9-10H2,1H3,(H,22,26)(H,27,28)
InChIKeyVBVOSSGQVKGXED-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.58
Rot. Bonds7

About 2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid

2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid (PubChem CID 167889824) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is 2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
PubChem CID167889824
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCn1nnc(C(=O)NCC(Cc2cccc3ccccc23)C(=O)O)c1C(F)F
InChIInChI=1S/C19H18F2N4O3/c1-25-16(17(20)21)15(23-24-25)18(26)22-10-13(19(27)28)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-8,13,17H,9-10H2,1H3,(H,22,26)(H,27,28)
InChIKeyVBVOSSGQVKGXED-UHFFFAOYSA-N
XLogP2.58
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1,4-dimethylpyrazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 167979022
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245542
2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245564
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245517
2-[[(1-methyl-2-oxopiperidine-4-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245555
2-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245551
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
2-[(1H-indazole-3-carbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 170858615
2-[[(5-methyloxolane-2-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 120527172

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid (CID 167889824) is 2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid is Cn1nnc(C(=O)NCC(Cc2cccc3ccccc23)C(=O)O)c1C(F)F.
What is the InChIKey of 2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is VBVOSSGQVKGXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c1-25-16(17(20)21)15(23-24-25)18(26)22-10-13(19(27)28)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-8,13,17H,9-10H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid?
2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 388.37 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 167889824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).