N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide

C27H26F2N4O6 — CID 155807409

IUPACN-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCc3cc(F)cc(F)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H26F2N4O6/c1-35-20-7-6-19(13-21(20)36-2)33-26(16-10-22(37-3)24(39-5)23(11-16)38-4)31-25(32-33)27(34)30-14-15-8-17(28)12-18(29)9-15/h6-13H,14H2,1-5H3,(H,30,34)
InChIKeyGDKXWDJFYOVVTA-UHFFFAOYSA-N
MW540.52 g/mol
LogP4.19
Rot. Bonds10

About N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide

N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155807409) has the molecular formula C27H26F2N4O6 and a molecular weight of 540.52 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155807409
Molecular FormulaC27H26F2N4O6
Molecular Weight540.52 g/mol
Exact Mass540.18
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCc3cc(F)cc(F)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H26F2N4O6/c1-35-20-7-6-19(13-21(20)36-2)33-26(16-10-22(37-3)24(39-5)23(11-16)38-4)31-25(32-33)27(34)30-14-15-8-17(28)12-18(29)9-15/h6-13H,14H2,1-5H3,(H,30,34)
InChIKeyGDKXWDJFYOVVTA-UHFFFAOYSA-N
XLogP4.19
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155810098
1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155807302
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 9404180
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 17052400
N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155814846
N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155807144
N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155565445
1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155810474
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 110372894
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
N-[(3-fluorophenyl)methyl]-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42692940
N-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55596801

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 155807409) is N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is COc1ccc(-n2nc(C(=O)NCc3cc(F)cc(F)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is GDKXWDJFYOVVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O6/c1-35-20-7-6-19(13-21(20)36-2)33-26(16-10-22(37-3)24(39-5)23(11-16)38-4)31-25(32-33)27(34)30-14-15-8-17(28)12-18(29)9-15/h6-13H,14H2,1-5H3,(H,30,34).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 540.52 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155807409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).