benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate

C34H30F2N4O4S — CID 118872895

IUPACbenzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CCn3cncn3)CC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C34H30F2N4O4S/c1-45-32-18-31(36)30(35)17-29(32)26-10-12-28(13-11-26)43-21-25-8-5-9-27(16-25)34(42)39(14-15-40-23-37-22-38-40)19-33(41)44-20-24-6-3-2-4-7-24/h2-13,16-18,22-23H,14-15,19-21H2,1H3
InChIKeyJFOACSKCFMDRGN-UHFFFAOYSA-N
MW628.70 g/mol
LogP6.41
Rot. Bonds13

About benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate

benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate (PubChem CID 118872895) has the molecular formula C34H30F2N4O4S and a molecular weight of 628.70 g/mol. Its IUPAC name is benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate
PubChem CID118872895
Molecular FormulaC34H30F2N4O4S
Molecular Weight628.70 g/mol
Exact Mass628.20
IUPAC Namebenzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CCn3cncn3)CC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C34H30F2N4O4S/c1-45-32-18-31(36)30(35)17-29(32)26-10-12-28(13-11-26)43-21-25-8-5-9-27(16-25)34(42)39(14-15-40-23-37-22-38-40)19-33(41)44-20-24-6-3-2-4-7-24/h2-13,16-18,22-23H,14-15,19-21H2,1H3
InChIKeyJFOACSKCFMDRGN-UHFFFAOYSA-N
XLogP6.41
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872662
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
CID 118872917
2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872754
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate
CID 118872920
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate
CID 118872639
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate
CID 118872926
3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 86305439
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate
CID 118872714
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
CID 118872858
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
CID 118872747
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
CID 118872893
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate
CID 118872750

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate?
The IUPAC name of benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate (CID 118872895) is benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate?
The canonical SMILES for benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CCn3cncn3)CC(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate?
The InChIKey is JFOACSKCFMDRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O4S/c1-45-32-18-31(36)30(35)17-29(32)26-10-12-28(13-11-26)43-21-25-8-5-9-27(16-25)34(42)39(14-15-40-23-37-22-38-40)19-33(41)44-20-24-6-3-2-4-7-24/h2-13,16-18,22-23H,14-15,19-21H2,1H3.
What are the key properties of benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate?
benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate has a molecular weight of 628.70 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate is sourced from PubChem (CID 118872895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).