methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate

C20H18F2N4O3 — CID 42557640

IUPACmethyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C20H18F2N4O3/c1-29-20(28)17(10-13-6-3-2-4-7-13)23-19(27)18-12-26(25-24-18)11-14-15(21)8-5-9-16(14)22/h2-9,12,17H,10-11H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyBBPQETQAZICBGG-KRWDZBQOSA-N
MW400.39 g/mol
LogP2.12
Rot. Bonds7

About methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 42557640) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID42557640
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Namemethyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C20H18F2N4O3/c1-29-20(28)17(10-13-6-3-2-4-7-13)23-19(27)18-12-26(25-24-18)11-14-15(21)8-5-9-16(14)22/h2-9,12,17H,10-11H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyBBPQETQAZICBGG-KRWDZBQOSA-N
XLogP2.12
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate
CID 25366336
methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 27228320
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(2-phenylethyl)triazole-4-carboxamide
CID 56885967
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
CID 51646685
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 42287454
1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide
CID 90142504
1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259
2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 11827991

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate (CID 42557640) is methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is BBPQETQAZICBGG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-29-20(28)17(10-13-6-3-2-4-7-13)23-19(27)18-12-26(25-24-18)11-14-15(21)8-5-9-16(14)22/h2-9,12,17H,10-11H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 400.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 42557640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).