2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

C25H22F2N4O4 — CID 156565636

IUPAC2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1c(OCc2ccccc2)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1
InChIInChI=1S/C25H22F2N4O4/c1-33-22-18(11-7-13-20(22)34-15-16-8-3-2-4-9-16)23-29-21(30-31-23)14-28-24(32)17-10-5-6-12-19(17)35-25(26)27/h2-13,25H,14-15H2,1H3,(H,28,32)(H,29,30,31)
InChIKeyIESHYUZRBDBWCF-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.59
Rot. Bonds10

About 2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 156565636) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID156565636
Molecular FormulaC25H22F2N4O4
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1c(OCc2ccccc2)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1
InChIInChI=1S/C25H22F2N4O4/c1-33-22-18(11-7-13-20(22)34-15-16-8-3-2-4-9-16)23-29-21(30-31-23)14-28-24(32)17-10-5-6-12-19(17)35-25(26)27/h2-13,25H,14-15H2,1H3,(H,28,32)(H,29,30,31)
InChIKeyIESHYUZRBDBWCF-UHFFFAOYSA-N
XLogP4.59
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 156565636) is 2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is COc1c(OCc2ccccc2)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.
What is the InChIKey of 2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is IESHYUZRBDBWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c1-33-22-18(11-7-13-20(22)34-15-16-8-3-2-4-9-16)23-29-21(30-31-23)14-28-24(32)17-10-5-6-12-19(17)35-25(26)27/h2-13,25H,14-15H2,1H3,(H,28,32)(H,29,30,31).
What are the key properties of 2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 480.47 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 156565636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).